5-(acetylsulfanyl)pentanenitrile

• ChemBase ID: 140817
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: CC(=O)SCCCCC#N
• Canonical SMILES: N#CCCCCSC(=O)C
• InChI: InChI=1S/C7H11NOS/c1-7(9)10-6-4-2-3-5-8/h2-4,6H2,1H3
• InChIKey: QZCVGPWTKIYEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetylsulfanyl)pentanenitrile
• IUPAC Traditional name: 5-(acetylsulfanyl)pentanenitrile
• Synonyms: 5-(Acetylsulfanyl)-pentanenitrile; S-(4-Cyanobutyl)ethanethioate; Thiolacetylpentanenitrile; S-(4-Cyanobutyl)thioacetate; 5-(乙酰巯基)-戊腈; S-(4-氰基丁基)硫代醋酸酯; 硫醇乙酰基戊腈; S-(4-氰基丁基)硫代乙酸酯

Database IDs

• CAS Number: 252949-42-1
• MDL Number: MFCD10567047
• PubChem SID: 162235057
• PubChem CID: 22033416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0795747
• LogD (pH = 7.4): 1.0795747
• Log P: 1.0795747
• Molar Refractivity: 42.877 cm^3
• Polarizability: 16.646086 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.057 g/mL at 25 °C
• Refractive Index: n20/D 1.487

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H11NOS

DETAILS

Sigma Aldrich - 694754

Packaging
1 g in glass bottle
Protocols & Applications
Thioacetate Deprotection Procedure