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6309-59-7 molecular structure
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N-(thian-4-ylidene)hydroxylamine

ChemBase ID: 65333
Molecular Formular: C5H9NOS
Molecular Mass: 131.19606
Monoisotopic Mass: 131.04048491
SMILES and InChIs

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

Cite this record

CBID:65333 http://www.chembase.cn/molecule-65333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(thian-4-ylidene)hydroxylamine
IUPAC Traditional name
N-(thian-4-ylidene)hydroxylamine
Synonyms
Tetrahydrothiopyran-4-one oxime
thian-4-one oxime
CAS Number
6309-59-7
MDL Number
MFCD00102049
PubChem SID
162031072
PubChem CID
237774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 237774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 32.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 11.3539915 
H Acceptors H Donor
LogD (pH = 5.5) 1.0082661  LogD (pH = 7.4) 1.008416 
Log P 1.0084667  Molar Refractivity 35.2872 cm3
Polarizability 13.700672 Å3

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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