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

• ChemBase ID: 233739
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCO
• Canonical SMILES: OCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C10H10N2O2S/c13-6-5-12-9(14)7-3-1-2-4-8(7)11-10(12)15/h1-4,13H,5-6H2,(H,11,15)
• InChIKey: IHCXUWLMVZCHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2-hydroxyethyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• CAS Number: 16024-85-4
• MDL Number: MFCD04218061
• PubChem SID: 164289649
• PubChem CID: 674525

CALCULATED PROPERTIES

• Acid pKa: 6.4227076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2497091
• LogD (pH = 7.4): 0.49993494
• Log P: 1.293926
• Molar Refractivity: 61.8472 cm^3
• Polarizability: 22.39179 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%