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85109-44-0 molecular structure
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3-isothiocyanato-1$l^{6}-thiolane-1,1-dione

ChemBase ID: 57242
Molecular Formular: C5H7NO2S2
Molecular Mass: 177.24458
Monoisotopic Mass: 176.99182047
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(CC1)N=C=S
Canonical SMILES:
S=C=NC1CCS(=O)(=O)C1
InChI:
InChI=1S/C5H7NO2S2/c7-10(8)2-1-5(3-10)6-4-9/h5H,1-3H2
InChIKey:
PSOFIRZPDGOPJE-UHFFFAOYSA-N

Cite this record

CBID:57242 http://www.chembase.cn/molecule-57242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-isothiocyanato-1$l^{6}-thiolane-1,1-dione
3-isothiocyanato-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-isothiocyanato-1$l^{6}-thiolane-1,1-dione
3-isothiocyanato-1λ6-thiolane-1,1-dione
Synonyms
3-Isothiocyanatotetrahydrothiophene 1,1-dioxide
CAS Number
85109-44-0
MDL Number
MFCD00456661
PubChem SID
162062005
PubChem CID
2772221

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.15026633  LogD (pH = 7.4) -0.15026633 
Log P -0.15026633  Molar Refractivity 41.8801 cm3
Polarizability 17.300133 Å3 Polar Surface Area 46.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.117 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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