N-(thian-4-ylidene)hydroxylamine

• ChemBase ID: 65333
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: C1C(=NO)CCSC1
• Canonical SMILES: ON=C1CCSCC1
• InChI: InChI=1S/C5H9NOS/c7-6-5-1-3-8-4-2-5/h7H,1-4H2
• InChIKey: XWSBAVVPGULZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thian-4-ylidene)hydroxylamine
• IUPAC Traditional name: N-(thian-4-ylidene)hydroxylamine
• Synonyms: Tetrahydrothiopyran-4-one oxime; thian-4-one oxime

Database IDs

• CAS Number: 6309-59-7
• MDL Number: MFCD00102049
• PubChem SID: 162031072
• PubChem CID: 237774

CALCULATED PROPERTIES

• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.3539915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0082661
• LogD (pH = 7.4): 1.008416
• Log P: 1.0084667
• Molar Refractivity: 35.2872 cm^3
• Polarizability: 13.700672 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%