ContaminantDB: Hirsutin

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:25:07 UTC

Update Date

2016-11-09 01:18:57 UTC

Accession Number

CHEM029787

Identification

Common Name

Hirsutin

Class

Small Molecule

Description

A member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-MeSO-octyl-NCS	ChEBI
8-Methylsulfinyloctyl isothiocyanate	ChEBI
8-Methylsulfinyloctyl isothiocyanic acid	Generator
8-Methylsulphinyloctyl isothiocyanate	Generator
8-Methylsulphinyloctyl isothiocyanic acid	Generator
(R)-8-Methylsulfinyloctyl isothiocyanate	HMDB
1-isothiocyanato-8-(Methylsulfinyl)octane	HMDB
8-(Methylsulfinyl)octyl isothiocyanate	HMDB
Hirsutin?	HMDB
8-MITC	MeSH, HMDB
mso Isothiocyanate	MeSH, HMDB
8-Methylsulfinoctyl isothiocyanate	MeSH, HMDB
Hirsutin	ChEBI
8-(Methylsulfinyl)octyl isothiocyanic acid	Generator
8-(Methylsulphinyl)octyl isothiocyanate	Generator
8-(Methylsulphinyl)octyl isothiocyanic acid	Generator

Chemical Formula

C₁₀H₁₉NOS₂

Average Molecular Mass

233.394 g/mol

Monoisotopic Mass

233.091 g/mol

CAS Registry Number

31456-68-5

IUPAC Name

1-isothiocyanato-8-methanesulfinyloctane

Traditional Name

1-isothiocyanato-8-methanesulfinyloctane

SMILES

CS(=O)CCCCCCCCN=C=S

InChI Identifier

InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3

InChI Key

BCRXKWOQVFKZAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Sulfoxide
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.2 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.97 m³·mol⁻¹	ChemAxon
Polarizability	27.59 Å³	ChemAxon
Number of Rings	0	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	splash10-03dl-9400000000-0b34ac95a923c3977377	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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01c0-4930000000-d8b9f17863363e342e47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-001i-0890000000-b1741e582d055bfdc509	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-001i-0890000000-dc3a4a105a0080a47829	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1690000000-017926d265914eb6ca68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-3920000000-41913385715d32e8e284	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-9600000000-5bda8eb1612875afe338	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03e9-9140000000-20dc020d42f9fa0cb139	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-80fdd972982ca602dc23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-9000000000-cf464db7c5516b81244e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2690000000-ba374266b52a2df9cbd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02mj-9500000000-50d29aca35f2d34fc696	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9100000000-c6cd13d533a94c26233f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-9060000000-cbab0490df1971fdf3e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-9040000000-1f67dc4a2025a12cd8f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9000000000-ff28361f7d78d3c1619e	Spectrum