2-(Methylthio)aniline

C7H9NS — CID 76337

IUPAC2-methylsulfanylaniline
SMILESCSC1=CC=CC=C1N
InChIInChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
InChIKeyWBRPQQSADOCKCH-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.80
Rot. Bonds1

About 2-(Methylthio)aniline

2-(Methylthio)aniline (PubChem CID 76337) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 2-methylsulfanylaniline.

Molecular Properties

Compound Name2-(Methylthio)aniline
PubChem CID76337
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name2-methylsulfanylaniline
SMILESCSC1=CC=CC=C1N
InChIInChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
InChIKeyWBRPQQSADOCKCH-UHFFFAOYSA-N
XLogP1.80
TPSA51.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity85

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4,4'-Thiodianiline
CID 8765
2-Aminothiophenol
CID 8713
Bis(2-aminophenyl) disulfide
CID 14358
4-(Methylthio)aniline
CID 66038
1,2-Bis(2-aminophenylthio)ethane
CID 92343
4-((Trifluoromethyl)thio)aniline
CID 123054
Benzenamine, 3-(methylthio)-
CID 15693
2-(Phenylthio)aniline
CID 365393
4-(Methylsulfonyl)aniline
CID 79617
[(4-Aminophenyl)sulfanyl]formonitrile
CID 76336
2-(Isopropylthio)aniline
CID 13852720
2-(Benzylthio)aniline
CID 80616

Frequently Asked Questions

What is the IUPAC name of 2-(Methylthio)aniline?
The IUPAC name of 2-(Methylthio)aniline (CID 76337) is 2-methylsulfanylaniline.
What is the SMILES notation for 2-(Methylthio)aniline?
The canonical SMILES for 2-(Methylthio)aniline is CSC1=CC=CC=C1N.
What is the InChIKey of 2-(Methylthio)aniline?
The InChIKey is WBRPQQSADOCKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3.
What are the key properties of 2-(Methylthio)aniline?
2-(Methylthio)aniline has a molecular weight of 139.22 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Methylthio)aniline is sourced from PubChem (CID 76337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).