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38690-85-6 molecular structure
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4-chloro-1λ6-thiane-1,1-dione

ChemBase ID: 236178
Molecular Formular: C5H9ClO2S
Molecular Mass: 168.64176
Monoisotopic Mass: 168.00117821
SMILES and InChIs

SMILES:
S1(=O)(=O)CCC(CC1)Cl
Canonical SMILES:
ClC1CCS(=O)(=O)CC1
InChI:
InChI=1S/C5H9ClO2S/c6-5-1-3-9(7,8)4-2-5/h5H,1-4H2
InChIKey:
MLXSGDQKRCHSCX-UHFFFAOYSA-N

Cite this record

CBID:236178 http://www.chembase.cn/molecule-236178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1λ6-thiane-1,1-dione
IUPAC Traditional name
4-chloro-1λ6-thiane-1,1-dione
Synonyms
4-chloro-1$l^{6}-thiane-1,1-dione
4-Chloro-2H-tetrahydro-thiopyran 1,1-dioxide
CAS Number
38690-85-6
MDL Number
MFCD15176480
PubChem SID
164292088
PubChem CID
61563258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61563258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.32394186  LogD (pH = 7.4) -0.32394186 
Log P -0.32394186  Molar Refractivity 37.1423 cm3
Polarizability 15.320881 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
129 - 131°C expand Show data source
Hydrophobicity(logP)
-0.292 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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