4-methyl-N-(oxo-$l^{4}-sulfanylidene)aniline

• ChemBase ID: 110878
• Molecular Formular: C7H7NOS
• Molecular Mass: 153.20158
• Monoisotopic Mass: 153.02483485
• SMILES: Cc1ccc(cc1)N=S=O
• Canonical SMILES: Cc1ccc(cc1)N=S=O
• InChI: InChI=1S/C7H7NOS/c1-6-2-4-7(5-3-6)8-10-9/h2-5H,1H3
• InChIKey: KLHMRBYLBVCGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(oxo-$l^{4}-sulfanylidene)aniline
• IUPAC Traditional name: 4-methyl-N-(oxo-$l^{4}-sulfanylidene)aniline
• Synonyms: 4-METHYL-N-THIONYLANILINE

Database IDs

• CAS Number: 15795-42-3
• PubChem SID: 162096024
• PubChem CID: 139976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1587708
• LogD (pH = 7.4): 3.1587737
• Log P: 3.158774
• Molar Refractivity: 42.4284 cm^3
• Polarizability: 16.239962 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216766

MP Biomedicals Rare Chemical collection