4-(sulfanylmethyl)benzene-1-carbothioamide

• ChemBase ID: 297894
• Molecular Formular: C8H9NS2
• Molecular Mass: 183.29376
• Monoisotopic Mass: 183.01764129
• SMILES: c1cc(ccc1CS)C(=S)N
• Canonical SMILES: SCc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C8H9NS2/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4,10H,5H2,(H2,9,11)
• InChIKey: LVHWMVIWGUFHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(sulfanylmethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(sulfanylmethyl)benzenecarbothioamide
• Synonyms: 4-(Methylthio)thiobenzamide; 4-(甲基硫代)硫代苯甲酰胺

Database IDs

• MDL Number: MFCD11102962
• PubChem SID: 180683425
• PubChem CID: 73995265

CALCULATED PROPERTIES

• Acid pKa: 9.930238
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.1977603
• LogD (pH = 7.4): 2.1965933
• Log P: 2.1977754
• Molar Refractivity: 55.9718 cm^3
• Polarizability: 21.455864 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%