1-sulfanylpropan-2-ol

• ChemBase ID: 112591
• Molecular Formular: C3H8OS
• Molecular Mass: 92.16002
• Monoisotopic Mass: 92.02958588
• SMILES: CC(O)CS
• Canonical SMILES: CC(CS)O
• InChI: InChI=1S/C3H8OS/c1-3(4)2-5/h3-5H,2H2,1H3
• InChIKey: FETFXNFGOYOOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sulfanylpropan-2-ol
• IUPAC Traditional name: 1-sulfanylpropan-2-ol
• Synonyms: 1-MERCAPTO-2-PROPANOL; 1-Mercapto-2-propanol; 1-巯基-2-丙醇

Database IDs

• CAS Number: 1068-47-9
• EC Number: 213-946-6
• MDL Number: MFCD00004878
• PubChem SID: 24859732; 162097384
• PubChem CID: 102545

CALCULATED PROPERTIES

• Acid pKa: 9.94396
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.3033434
• LogD (pH = 7.4): 0.3022078
• Log P: 0.30335787
• Molar Refractivity: 25.155 cm^3
• Polarizability: 9.934272 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-60 °C/17 mmHg(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 1.048 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: CH3CH(OH)CH2SH

DETAILS

MP Biomedicals - 05224779

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 328375

Packaging
5 g in glass bottle