2-[(2-chloroethyl)sulfanyl]propane

• ChemBase ID: 58080
• Molecular Formular: C5H11ClS
• Molecular Mass: 138.65884
• Monoisotopic Mass: 138.02699903
• SMILES: CC(SCCCl)C
• Canonical SMILES: ClCCSC(C)C
• InChI: InChI=1S/C5H11ClS/c1-5(2)7-4-3-6/h5H,3-4H2,1-2H3
• InChIKey: BAPOBTZBOWUIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloroethyl)sulfanyl]propane
• IUPAC Traditional name: 2-[(2-chloroethyl)sulfanyl]propane
• Synonyms: 2-[(2-Chloroethyl)thio]propane

Database IDs

• CAS Number: 4303-41-7
• MDL Number: MFCD00039371
• PubChem SID: 162062843
• PubChem CID: 536250

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.194211
• LogD (pH = 7.4): 2.194211
• Log P: 2.194211
• Molar Refractivity: 37.704 cm^3
• Polarizability: 14.819036 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false