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5553-32-2 molecular structure
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3-[(prop-2-en-1-yl)amino]-1λ6-thiolane-1,1-dione

ChemBase ID: 113445
Molecular Formular: C7H13NO2S
Molecular Mass: 175.24862
Monoisotopic Mass: 175.06669966
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(CC1)NCC=C
Canonical SMILES:
C=CCNC1CCS(=O)(=O)C1
InChI:
InChI=1S/C7H13NO2S/c1-2-4-8-7-3-5-11(9,10)6-7/h2,7-8H,1,3-6H2
InChIKey:
OYOKNASZLZRFFM-UHFFFAOYSA-N

Cite this record

CBID:113445 http://www.chembase.cn/molecule-113445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(prop-2-en-1-yl)amino]-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-(prop-2-en-1-ylamino)-1λ6-thiolane-1,1-dione
Synonyms
N-allyltetrahydrothiophen-3-amine 1,1-dioxide
N-Allyltetrahydrothiophen-3-amine 1,1-dioxide hydrochloride
CAS Number
5553-32-2
MDL Number
MFCD00087588
MFCD06799660
PubChem SID
162097908
PubChem CID
315892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 315892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.1455386  LogD (pH = 7.4) -1.4114263 
Log P -0.681545  Molar Refractivity 44.4071 cm3
Polarizability 18.365984 Å3 Polar Surface Area 46.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.026 expand Show data source
Purity
95+% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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