N-[(3E)-5-sulfanyl-3H-1,2,4-dithiazol-3-ylidene]acetamide

• ChemBase ID: 230248
• Molecular Formular: C4H4N2OS3
• Molecular Mass: 192.28236
• Monoisotopic Mass: 191.94857576
• SMILES: n1/c(=N\C(=O)C)/ssc1S
• Canonical SMILES: CC(=O)/N=c/1\nc(ss1)S
• InChI: InChI=1S/C4H4N2OS3/c1-2(7)5-3-6-4(8)10-9-3/h1H3,(H,5,6,7,8)
• InChIKey: MOFKZGWCLBNHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3E)-5-sulfanyl-3H-1,2,4-dithiazol-3-ylidene]acetamide
• IUPAC Traditional name: N-[(3E)-5-sulfanyl-1,2,4-dithiazol-3-ylidene]acetamide
• Synonyms: N-(5-Mercapto-[1,2,4]dithiazol-3-ylidene)-acetamide

Database IDs

• MDL Number: MFCD00476171
• PubChem SID: 164286158
• PubChem CID: 1227420

CALCULATED PROPERTIES

• Acid pKa: 5.713434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3848734
• LogD (pH = 7.4): 0.5308853
• Log P: 1.573462
• Molar Refractivity: 46.8439 cm^3
• Polarizability: 18.262213 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.637

Product Information

• Purity: 95%