[4,5-dimethyl-2-(sulfanylmethyl)phenyl]methanethiol

• ChemBase ID: 83745
• Molecular Formular: C10H14S2
• Molecular Mass: 198.34816
• Monoisotopic Mass: 198.05369245
• SMILES: SCc1cc(c(cc1CS)C)C
• Canonical SMILES: SCc1cc(C)c(cc1CS)C
• InChI: InChI=1S/C10H14S2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3
• InChIKey: NNGQXIUDFKIVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,5-dimethyl-2-(sulfanylmethyl)phenyl]methanethiol
• IUPAC Traditional name: [4,5-dimethyl-2-(sulfanylmethyl)phenyl]methanethiol
• Synonyms: [2-(mercaptomethyl)-4,5-dimethylphenyl]methanethiol; 4,5-Dimethyl-o-xylene-α,α′-dithiol; Durene-α1,α2-dithiol; 4,5-二(巯甲基)邻二甲苯; 杜烯-α1,α2-二硫醇

Database IDs

• CAS Number: 10230-61-2
• EC Number: 233-551-2
• MDL Number: MFCD00004869
• PubChem SID: 162070862
• PubChem CID: 82471

CALCULATED PROPERTIES

• Acid pKa: 9.627244
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.9680977
• LogD (pH = 7.4): 3.9657433
• Log P: 3.968128
• Molar Refractivity: 61.8294 cm^3
• Polarizability: 23.679333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H14S2