3-(ethylsulfanyl)propan-1-ol

• ChemBase ID: 295852
• Molecular Formular: C5H12OS
• Molecular Mass: 120.21318
• Monoisotopic Mass: 120.060886
• SMILES: CCSCCCO
• Canonical SMILES: OCCCSCC
• InChI: InChI=1S/C5H12OS/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
• InChIKey: KRUJXSIEMOWXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)propan-1-ol
• IUPAC Traditional name: 3-(ethylsulfanyl)propan-1-ol
• Synonyms: Ethyl 3-hydroxypropyl sulfide; 3-(Ethylthio)propanol; 3-(乙基硫代)丙醇

Database IDs

• CAS Number: 18721-61-4
• EC Number: 242-534-9
• MDL Number: MFCD00236041
• Beilstein Number: 1732293
• PubChem SID: 180681383
• PubChem CID: 87762

CALCULATED PROPERTIES

• Acid pKa: 15.947294
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.74268925
• LogD (pH = 7.4): 0.74268925
• Log P: 0.74268925
• Molar Refractivity: 34.8964 cm^3
• Polarizability: 13.618318 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 227-228°C
• Flash Point: 75°C(167°F)
• Density: 0.992
• Refractive Index: 1.4830

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%