3-amino-1-sulfanylidene-5,6,7,8-tetrahydro-1H-isothiochromene-4-carbonitrile

• ChemBase ID: 122839
• Molecular Formular: C10H10N2S2
• Molecular Mass: 222.3298
• Monoisotopic Mass: 222.02854033
• SMILES: c1(c(sc(=S)c2c1CCCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(=S)c2c1CCCC2
• InChI: InChI=1S/C10H10N2S2/c11-5-8-6-3-1-2-4-7(6)10(13)14-9(8)12/h1-4,12H2
• InChIKey: ZTVYCPUACCAUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-sulfanylidene-5,6,7,8-tetrahydro-1H-isothiochromene-4-carbonitrile
• IUPAC Traditional name: 3-amino-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromene-4-carbonitrile
• Synonyms: 3-amino-1-thioxo-5,6,7,8-tetrahydro-1H-isothiochromene-4-carbonitrile

Database IDs

• PubChem SID: 162217192
• PubChem CID: 712660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3019772
• LogD (pH = 7.4): 2.301981
• Log P: 2.301981
• Molar Refractivity: 74.4831 cm^3
• Polarizability: 24.72406 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true