3-sulfanylpropan-1-ol

• ChemBase ID: 147388
• Molecular Formular: C3H8OS
• Molecular Mass: 92.16002
• Monoisotopic Mass: 92.02958588
• SMILES: C(CO)CS
• Canonical SMILES: OCCCS
• InChI: InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
• InChIKey: SHLSSLVZXJBVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylpropan-1-ol
• IUPAC Traditional name: 1-propanol, 3-mercapto-
• Synonyms: 3-Mercaptopropanol; 3-Mercapto-1-propanol; 3-巯基丙醇; 3-巯基-1-丙醇

Database IDs

• CAS Number: 19721-22-3
• MDL Number: MFCD00192262
• Beilstein Number: 1731082
• PubChem SID: 24865328; 162241576
• PubChem CID: 88211

CALCULATED PROPERTIES

• Acid pKa: 10.18051
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.10264164
• LogD (pH = 7.4): 0.10198254
• Log P: 0.102650054
• Molar Refractivity: 25.4476 cm^3
• Polarizability: 9.933467 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-82 °C/10 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.067 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)

Safety Information

• RTECS: UB7630000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 24/25
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%
• Linear Formula: HS(CH2CH2CH2)OH

DETAILS

Sigma Aldrich - 405736

Application
This compound is used to produce hydrophilic SAMs. Also used as a Traceless Linker for Chemical and Enzymatic Synthesis of Oligosaccharides1
Packaging
1, 5 g in glass bottle