5-sulfanylpentanenitrile

• ChemBase ID: 141222
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: C(CCS)CC#N
• Canonical SMILES: SCCCCC#N
• InChI: InChI=1S/C5H9NS/c6-4-2-1-3-5-7/h7H,1-3,5H2
• InChIKey: PABCJNLBWRWMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfanylpentanenitrile
• IUPAC Traditional name: 5-sulfanylpentanenitrile
• Synonyms: 4-Cyano-1-butanethiol; 5-Mercaptopentanenitrile; 4-氰基-1-丁硫醇; 5-巯基戊腈

Database IDs

• CAS Number: 1053658-37-9
• MDL Number: MFCD10000896
• PubChem SID: 162235457
• PubChem CID: 22033187

CALCULATED PROPERTIES

• Acid pKa: 10.200514
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2389591
• LogD (pH = 7.4): 1.2383296
• Log P: 1.2389671
• Molar Refractivity: 33.4092 cm^3
• Polarizability: 12.835676 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 108 °C; 226.4 °F
• Density: 0.995 g/mL at 25 °C
• Refractive Index: n20/D 1.482

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H9NS

DETAILS

Sigma Aldrich - 692581

Packaging
500 mg in glass bottle