4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine-2-thiol

• ChemBase ID: 83220
• Molecular Formular: C13H9ClN2S2
• Molecular Mass: 292.80696
• Monoisotopic Mass: 291.98956798
• SMILES: s1c(c(c2c1ccc(c2)Cl)C)c1ccnc(n1)S
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(s2)c1ccnc(n1)S
• InChI: InChI=1S/C13H9ClN2S2/c1-7-9-6-8(14)2-3-11(9)18-12(7)10-4-5-15-13(17)16-10/h2-6H,1H3,(H,15,16,17)
• InChIKey: HOOLVFGZXWDBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine-2-thiol
• Synonyms: 4-(5-Chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine-2-thiol

Database IDs

• MDL Number: MFCD01935463
• PubChem SID: 162070339
• PubChem CID: 2779886

CALCULATED PROPERTIES

• Acid pKa: 9.380204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.844944
• LogD (pH = 7.4): 4.8406496
• Log P: 4.845001
• Molar Refractivity: 78.4125 cm^3
• Polarizability: 32.374454 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant