1-[(2-chloroethyl)sulfanyl]-2-methylpropane

• ChemBase ID: 110017
• Molecular Formular: C6H13ClS
• Molecular Mass: 152.68542
• Monoisotopic Mass: 152.0426491
• SMILES: CC(C)CSCCCl
• Canonical SMILES: ClCCSCC(C)C
• InChI: InChI=1S/C6H13ClS/c1-6(2)5-8-4-3-7/h6H,3-5H2,1-2H3
• InChIKey: ATBVWZMGSZWQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloroethyl)sulfanyl]-2-methylpropane
• IUPAC Traditional name: 1-[(2-chloroethyl)sulfanyl]-2-methylpropane
• Synonyms: 1-[(2-chloroethyl)sulfanyl]-2-methylpropane; 2-CHLOROETHYL ISOBUTYL SULFIDE

Database IDs

• MDL Number: MFCD00039373
• PubChem SID: 162106326
• PubChem CID: 19883756

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7689092
• LogD (pH = 7.4): 2.7689092
• Log P: 2.7689092
• Molar Refractivity: 42.2316 cm^3
• Polarizability: 16.657404 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05213397

MP Biomedicals Rare Chemical collection