(methylsulfanyl)(1,3-thiazol-4-yl)methanone

• ChemBase ID: 87815
• Molecular Formular: C5H5NOS2
• Molecular Mass: 159.2293
• Monoisotopic Mass: 158.98125579
• SMILES: n1cscc1C(=O)SC
• Canonical SMILES: CSC(=O)c1cscn1
• InChI: InChI=1S/C5H5NOS2/c1-8-5(7)4-2-9-3-6-4/h2-3H,1H3
• InChIKey: JCDANFLSZQWXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)(1,3-thiazol-4-yl)methanone
• IUPAC Traditional name: (methylsulfanyl)(1,3-thiazol-4-yl)methanone
• Synonyms: S-Methyl 1,3-thiazole-4-carbothioate; S-Methyl thiazole-4-carbothioate 97%

Database IDs

• CAS Number: 913836-23-4
• MDL Number: MFCD08689508
• PubChem SID: 162074855
• PubChem CID: 25307150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.575992
• LogD (pH = 7.4): 1.5759953
• Log P: 1.5759954
• Molar Refractivity: 39.2154 cm^3
• Polarizability: 15.01289 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold