2-sulfanyl-3-(2-sulfanylethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 237395
• Molecular Formular: C10H10N2OS2
• Molecular Mass: 238.3292
• Monoisotopic Mass: 238.02345495
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCS
• Canonical SMILES: SCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C10H10N2OS2/c13-9-7-3-1-2-4-8(7)11-10(15)12(9)5-6-14/h1-4,14H,5-6H2,(H,11,15)
• InChIKey: NKJDZUAGLHKAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-3-(2-sulfanylethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-sulfanyl-3-(2-sulfanylethyl)quinazolin-4-one
• Synonyms: 2-mercapto-3-(2-mercaptoethyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06655077
• PubChem SID: 164293305
• PubChem CID: 4848550

CALCULATED PROPERTIES

• Acid pKa: 6.474475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3497488
• LogD (pH = 7.4): 1.6207459
• Log P: 2.3893878
• Molar Refractivity: 68.0298 cm^3
• Polarizability: 24.808298 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.419

Product Information

• Purity: 95%