[3-(methylsulfanyl)phenyl]methanamine hydrochloride

• ChemBase ID: 144322
• Molecular Formular: C8H12ClNS
• Molecular Mass: 189.70558
• Monoisotopic Mass: 189.03789807
• SMILES: CSc1cccc(c1)CN.Cl
• Canonical SMILES: NCc1cccc(c1)SC.Cl
• InChI: InChI=1S/C8H11NS.ClH/c1-10-8-4-2-3-7(5-8)6-9;/h2-5H,6,9H2,1H3;1H
• InChIKey: BSQUCPXNHLDJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methylsulfanyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(methylsulfanyl)phenyl]methanamine hydrochloride
• Synonyms: 1-[3-(Methylthio)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11841205
• PubChem SID: 162238537
• PubChem CID: 45595790

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2540375
• LogD (pH = 7.4): -0.26527056
• Log P: 1.7272314
• Molar Refractivity: 47.2903 cm^3
• Polarizability: 18.612652 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H12ClNS

DETAILS

Sigma Aldrich - CBR01014

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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