3-(carbamothioylsulfanyl)-1-phenyl-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 101874
• Molecular Formular: C14H13NOS3
• Molecular Mass: 307.45412
• Monoisotopic Mass: 307.01592704
• SMILES: c1(C(CC(=O)c2ccccc2)SC(=S)N)cscc1
• Canonical SMILES: NC(=S)SC(c1cscc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C14H13NOS3/c15-14(17)19-13(11-6-7-18-9-11)8-12(16)10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H2,15,17)
• InChIKey: PEGKBRXZOKOCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamothioylsulfanyl)-1-phenyl-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 3-(carbamothioylsulfanyl)-1-phenyl-3-(thiophen-3-yl)propan-1-one
• Synonyms: 3-oxo-3-phenyl-1-(3-thienyl)propyl aminomethanedithioate

Database IDs

• CAS Number: 286366-70-9
• MDL Number: MFCD00662309
• PubChem SID: 162088247
• PubChem CID: 2725889

CALCULATED PROPERTIES

• Acid pKa: 7.881663
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0614634
• LogD (pH = 7.4): 4.1467214
• Log P: 4.059863
• Molar Refractivity: 86.4642 cm^3
• Polarizability: 33.651703 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%