N-(thian-3-ylidene)hydroxylamine

• ChemBase ID: 79932
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: N(=C\1/CSCCC1)\O
• Canonical SMILES: O/N=C/1\CCCSC1
• InChI: InChI=1S/C5H9NOS/c7-6-5-2-1-3-8-4-5/h7H,1-4H2
• InChIKey: DOXKWMJZWDDLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thian-3-ylidene)hydroxylamine
• IUPAC Traditional name: N-(thian-3-ylidene)hydroxylamine
• Synonyms: thian-3-one oxime

Database IDs

• MDL Number: MFCD00275207
• PubChem SID: 162044695
• PubChem CID: 5708639

CALCULATED PROPERTIES

• Acid pKa: 11.3617935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8524397
• LogD (pH = 7.4): 0.8525105
• Log P: 0.8525592
• Molar Refractivity: 35.4412 cm^3
• Polarizability: 13.702338 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true