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45697-13-0 molecular structure
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3-(aminomethyl)-1λ6-thiolane-1,1-dione

ChemBase ID: 113536
Molecular Formular: C5H11NO2S
Molecular Mass: 149.21134
Monoisotopic Mass: 149.0510496
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(CC1)CN
Canonical SMILES:
NCC1CCS(=O)(=O)C1
InChI:
InChI=1S/C5H11NO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-4,6H2
InChIKey:
YCTRDJGHVGMYAO-UHFFFAOYSA-N

Cite this record

CBID:113536 http://www.chembase.cn/molecule-113536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(aminomethyl)-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-(aminomethyl)-1λ6-thiolane-1,1-dione
Synonyms
1-(1,1-dioxidotetrahydro-3-thienyl)methanamine
(1,1-dioxidotetrahydrothien-3-yl)methylamine
3-(Aminomethyl)tetrahydrothiophene 1,1-dioxide
[(1,1-Dioxidotetrahydro-3-thienyl)methyl]amine
[(1,1-Dioxidotetrahydro-3-thienyl)methyl]amine hydrochloride
CAS Number
45697-13-0
MDL Number
MFCD03038111
MFCD00195963
PubChem SID
162098836
PubChem CID
2772225

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.7034173  LogD (pH = 7.4) -3.6768835 
Log P -1.7278267  Molar Refractivity 35.867 cm3
Polarizability 14.948934 Å3 Polar Surface Area 60.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.0050 expand Show data source
-1.089 expand Show data source
Hydrophobicity(logP)
-2.352 expand Show data source
Purity
95% expand Show data source
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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