4-methoxyphenyl chloromethanethioate

• ChemBase ID: 261979
• Molecular Formular: C8H7ClO2S
• Molecular Mass: 202.65798
• Monoisotopic Mass: 201.98552814
• SMILES: C(=S)(Oc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)OC(=S)Cl
• InChI: InChI=1S/C8H7ClO2S/c1-10-6-2-4-7(5-3-6)11-8(9)12/h2-5H,1H3
• InChIKey: PIAWCPAIZSGTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyphenyl chloromethanethioate
• IUPAC Traditional name: 4-methoxyphenyl chloromethanethioate
• Synonyms: 4-methoxyphenoxymethanecarbothioyl chloride

Database IDs

• MDL Number: MFCD03425084
• PubChem SID: 164317889
• PubChem CID: 13171243

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3194318
• LogD (pH = 7.4): 3.3194318
• Log P: 3.3194318
• Molar Refractivity: 52.3575 cm^3
• Polarizability: 20.676422 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.914

Product Information

• Purity: 95%