1-[(1S,4R)-bicyclo[2.2.1]heptan-2-ylsulfanyl]ethan-1-one

• ChemBase ID: 144848
• Molecular Formular: C9H14OS
• Molecular Mass: 170.27186
• Monoisotopic Mass: 170.07653607
• SMILES: CC(=O)SC1C[C@@H]2CC[C@H]1C2
• Canonical SMILES: CC(=O)SC1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C9H14OS/c1-6(10)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3/t7-,8+,9?/m1/s1
• InChIKey: AKEZPHRQPYDGQV-WGTSGOJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,4R)-bicyclo[2.2.1]heptan-2-ylsulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,4R)-bicyclo[2.2.1]heptan-2-ylsulfanyl]ethanone
• Synonyms: 2-Norbornyl thiolacetate; 2-(Acetylthio)norbornane, mixture of isomers; 2-(乙酰基硫代)降莰烷，异构体混合物

Database IDs

• CAS Number: 90611-37-3
• MDL Number: MFCD00167648
• PubChem SID: 24878834; 162239060
• PubChem CID: 71311129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0125897
• LogD (pH = 7.4): 2.0125897
• Log P: 2.0125897
• Molar Refractivity: 47.4381 cm^3
• Polarizability: 19.022957 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197-198 °C(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 1.063 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5170(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Empirical Formula (Hill Notation): C9H14OS

DETAILS

Sigma Aldrich - 545570

Packaging
1 g in glass bottle