2-(benzenecarbothioylsulfanyl)acetic acid

• ChemBase ID: 33358
• Molecular Formular: C9H8O2S2
• Molecular Mass: 212.28862
• Monoisotopic Mass: 211.9965715
• SMILES: C(=S)(SCC(=O)O)c1ccccc1
• Canonical SMILES: S=C(c1ccccc1)SCC(=O)O
• InChI: InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
• InChIKey: XBEIANFIOZTEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenecarbothioylsulfanyl)acetic acid
• IUPAC Traditional name: (benzenecarbothioylsulfanyl)acetic acid
• Synonyms: (Thiobenzoylthio)acetic acid; Dithiobenzoic acid carboxymethyl ester; S-(Thiobenzoyl)thioglycolic acid; [(Phenylcarbonothioyl)thio]acetic acid; S-硫代苯甲酰巯基乙酸; 硫代苯甲酰硫代乙醇酸; S-(硫代苯甲酰基)硫代乙酸

Database IDs

• CAS Number: 942-91-6
• EC Number: 213-393-0
• MDL Number: MFCD00004927
• PubChem SID: 24849706; 160996665
• PubChem CID: 70336

CALCULATED PROPERTIES

• Acid pKa: 4.1910076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4606715
• LogD (pH = 7.4): -0.25168377
• Log P: 2.7878714
• Molar Refractivity: 58.6021 cm^3
• Polarizability: 22.875801 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5CS2CH2CO2H

DETAILS

Sigma Aldrich - 157880

Packaging
10 g in glass bottle