ContaminantDB: 3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:42:50 UTC

Update Date

2016-11-09 01:19:01 UTC

Accession Number

CHEM030185

Identification

Common Name

3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

Class

Small Molecule

Description

3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene is a constituent of hops.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9ci	HMDB

Chemical Formula

C₁₅H₂₄S

Average Molecular Mass

236.416 g/mol

Monoisotopic Mass

236.160 g/mol

CAS Registry Number

74841-84-2

IUPAC Name

(3Z,7Z)-3,7,10,10-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

Traditional Name

(3Z,7Z)-3,7,10,10-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

SMILES

C\C1=C\CC(C)(C)C2SC2C\C(C)=C/CC1

InChI Identifier

InChI=1S/C15H24S/c1-11-6-5-7-12(2)10-13-14(16-13)15(3,4)9-8-11/h7-8,13-14H,5-6,9-10H2,1-4H3/b11-8-,12-7-

InChI Key

SVXFQANDXQPHJI-HONFXZPPSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiiranes

Sub Class

Not Available

Direct Parent

Thiiranes

Alternative Parents

Substituents

Dialkylthioether
Thioether
Thiirane
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	5.27	ALOGPS
logP	4.62	ChemAxon
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76.03 m³·mol⁻¹	ChemAxon
Polarizability	28.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-0090000000-4a8544359553ae88c2ab	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0190000000-ecd89e1b4850ec3ee844	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fya-8940000000-fcc64afead72b04fe60b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldi-9400000000-6af9262fd082a931c747	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-12c192aac98c54c791ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000m-2930000000-3f6c090a43037f92e272	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9310000000-bb9adc9f5741d170d88c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-bc1e9ff50df0ade82cef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-483d09ded6e08ac09c3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-0490000000-abf31e9a325197d40d86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-fdfe28ed81118aa417ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-bd349927db6e772ab781	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0019-0090000000-c27a878cc2c22d870e72	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0036469

FooDB ID

FDB015362

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35014154

ChEBI ID

169126

PubChem Compound ID

101600316

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene (CHEM030185)

Structure for CHEM030185: 3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene