(2S)-2-decylthiirane

• ChemBase ID: 148422
• Molecular Formular: C12H24S
• Molecular Mass: 200.38396
• Monoisotopic Mass: 200.15987177
• SMILES: CCCCCCCCCC[C@H]1CS1
• Canonical SMILES: CCCCCCCCCC[C@@H]1SC1
• InChI: InChI=1S/C12H24S/c1-2-3-4-5-6-7-8-9-10-12-11-13-12/h12H,2-11H2,1H3/t12-/m0/s1
• InChIKey: VRKMUVCLRNFYKO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-decylthiirane
• IUPAC Traditional name: (2S)-2-decylthiirane
• Synonyms: (S)-(-)-Decylthiirane; (S)-(-)-1,2-Epithiododecane; (S)-(-)-癸基环硫乙烯; (S)-(-)-1,2-环硫十二烷

Database IDs

• CAS Number: 308103-61-9
• MDL Number: MFCD00798318
• PubChem SID: 24871361; 162242598
• PubChem CID: 16213200

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0025063
• LogD (pH = 7.4): 5.0025063
• Log P: 5.0025063
• Molar Refractivity: 63.0521 cm^3
• Polarizability: 25.20744 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 119-120 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)
• Optical Rotation: [α]25/D -44°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Empirical Formula (Hill Notation): C12H24S

DETAILS

Sigma Aldrich - 477346

Packaging
100 mg in glass bottle