1-sulfinylidenepropane

• ChemBase ID: 129679
• Molecular Formular: C3H6OS
• Molecular Mass: 90.14414
• Monoisotopic Mass: 90.01393581
• SMILES: O=S=CCC
• Canonical SMILES: CCC=S=O
• InChI: InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
• InChIKey: BAZSXBOAXJLRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sulfinylidenepropane
• IUPAC Traditional name: propanethial, S-oxide
• Synonyms: Thiopropanal S-oxide; Syn-Propanethial-S-oxide

Database IDs

• CAS Number: 32157-29-2
• PubChem SID: 162223968
• PubChem CID: 441491
• Chemspider ID: 390214
• Wikipedia Title: Syn-Propanethial-S-oxide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1461
• LogD (pH = 7.4): 1.1461
• Log P: 1.1461
• Molar Refractivity: 22.1629 cm^3
• Polarizability: 9.438721 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true