2-(chloromethyl)thiirane

• ChemBase ID: 248904
• Molecular Formular: C3H5ClS
• Molecular Mass: 108.5898
• Monoisotopic Mass: 107.98004884
• SMILES: S1C(C1)CCl
• Canonical SMILES: ClCC1CS1
• InChI: InChI=1S/C3H5ClS/c4-1-3-2-5-3/h3H,1-2H2
• InChIKey: XRWMHJJHPQTTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)thiirane
• IUPAC Traditional name: propane, 1-chloro-2,3-epithio-
• Synonyms: 2-(chloromethyl)thiirane

Database IDs

• MDL Number: MFCD00041199
• PubChem SID: 164304814
• PubChem CID: 18588

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.1167656
• LogD (pH = 7.4): 1.1167656
• Log P: 1.1167656
• Molar Refractivity: 26.37 cm^3
• Polarizability: 10.433763 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%