ContaminantDB: terbutrynsulfoxide

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:51:12 UTC

Update Date

2016-11-09 01:22:54 UTC

Accession Number

CHEM043365

Identification

Common Name

terbutrynsulfoxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N-Tert-butyl-4-(ethylimino)-6-methanesulphinyl-1,4-dihydro-1,3,5-triazin-2-amine	Generator

Chemical Formula

C₁₀H₁₉N₅OS

Average Molecular Mass

257.360 g/mol

Monoisotopic Mass

257.131 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-tert-butyl-4-(ethylimino)-6-methanesulfinyl-1,4-dihydro-1,3,5-triazin-2-amine

Traditional Name

N-tert-butyl-4-(ethylimino)-6-methanesulfinyl-1H-1,3,5-triazin-2-amine

SMILES

CCN=C1N=C(NC(C)(C)C)NC(=N1)S(C)=O

InChI Identifier

InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15)

InChI Key

LMUNBZZRYCNYLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

1,3,5-triazine-2,4-diamines

Alternative Parents

Substituents

2,4-diamine-s-triazine
Secondary aliphatic/aromatic amine
N-aliphatic s-triazine
1,3,5-triazine
Heteroaromatic compound
Sulfoxide
Azacycle
Sulfinyl compound
Secondary amine
Organic oxide
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.71 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.058	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.21	ChemAxon
pKa (Strongest Basic)	4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.09 m³·mol⁻¹	ChemAxon
Polarizability	27.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-f663f6d03cc91d6d04b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1490000000-a53c43d7d533b97471ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059x-4910000000-97ce18d9a01a0e0b6a95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1190000000-c4cd8a02806c021319fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-9110000000-dc938d1696b4364b9e21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01w1-9500000000-34b5803eef22932e0a6e	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

101593708

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

terbutrynsulfoxide (CHEM043365)

Structure for CHEM043365: terbutrynsulfoxide