2,2-dichloro-2-phenylethanethioamide

• ChemBase ID: 282302
• Molecular Formular: C8H7Cl2NS
• Molecular Mass: 220.11888
• Monoisotopic Mass: 218.96762559
• SMILES: C(C(=S)N)(c1ccccc1)(Cl)Cl
• Canonical SMILES: NC(=S)C(c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C8H7Cl2NS/c9-8(10,7(11)12)6-4-2-1-3-5-6/h1-5H,(H2,11,12)
• InChIKey: HYHIUSVPMGKBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-2-phenylethanethioamide
• IUPAC Traditional name: 2,2-dichloro-2-phenylethanethioamide
• Synonyms: 2,2-dichloro-2-phenylethanethioamide

Database IDs

• MDL Number: MFCD17977184
• PubChem SID: 180667833
• PubChem CID: 50989599

CALCULATED PROPERTIES

• Acid pKa: 9.674365
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3073957
• LogD (pH = 7.4): 3.3096309
• Log P: 3.3287838
• Molar Refractivity: 57.1345 cm^3
• Polarizability: 22.235453 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.24

Product Information

• Purity: 95%