cyclopentanethiol

• ChemBase ID: 34815
• Molecular Formular: C5H10S
• Molecular Mass: 102.1979
• Monoisotopic Mass: 102.05032132
• SMILES: SC1CCCC1
• Canonical SMILES: SC1CCCC1
• InChI: InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2
• InChIKey: WVDYBOADDMMFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentanethiol
• IUPAC Traditional name: cyclopentanethiol
• Synonyms: Cyclopentanethiol; Cyclopentyl mercaptan; Cyclopentanethiol; 环戊基硫醇; 环戊硫醇

Database IDs

• CAS Number: 1679-07-8
• EC Number: 216-841-3
• MDL Number: MFCD00001369
• Beilstein Number: 2343861
• PubChem SID: 160998122; 24859181; 24901591
• PubChem CID: 15510
• FEMA ID: 3262
• Council of Europe Number: 2321
• Flavis Number: 12.029

CALCULATED PROPERTIES

• Acid pKa: 10.066617
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9837053
• LogD (pH = 7.4): 1.9828488
• Log P: 1.9837162
• Molar Refractivity: 30.7523 cm^3
• Polarizability: 12.275958 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-131 °C/745 mmHg(lit.); 131-132°C
• Flash Point: 25 °C; 25°C(77°F); 77 °F
• Density: 0.955 g/mL at 25 °C(lit.); 0.957
• Refractive Index: 1.4900; n20/D 1.4902(lit.)
• Vapor Pressure: 1 mmHg ( 20 °C)
• Vapor Density: 0.96 (vs air)
• Organoleptic: meaty; alliaceous (onion, garlic); vegetable

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• RTECS: GY4701000
• UN Number: 3336; UN3336
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16-23
• TSCA Listed: false; 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H303
• GHS Precautionary statements: P210-P261
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3336 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%
• Grade: Halal; Kosher; NI
• Linear Formula: C5H9SH

DETAILS

Sigma Aldrich - W326208

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 319708

Packaging
5, 25 g in glass bottle