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3844-04-0 molecular structure
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3-chloro-1λ6-thiolane-1,1-dione

ChemBase ID: 113527
Molecular Formular: C4H7ClO2S
Molecular Mass: 154.61518
Monoisotopic Mass: 153.98552814
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(CC1)Cl
Canonical SMILES:
ClC1CCS(=O)(=O)C1
InChI:
InChI=1S/C4H7ClO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2
InChIKey:
SEZJAAIKYHZWCH-UHFFFAOYSA-N

Cite this record

CBID:113527 http://www.chembase.cn/molecule-113527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-chloro-1λ6-thiolane-1,1-dione
Synonyms
3-Chloro-tetrahydro-thiophene 1,1-dioxide
CAS Number
3844-04-0
MDL Number
MFCD00154885
PubChem SID
162098425
PubChem CID
199211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1294-0024 external link Add to cart Please log in.
Data Source Data ID
PubChem 199211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.3839016  LogD (pH = 7.4) -0.3839016 
Log P -0.3839016  Molar Refractivity 31.8633 cm3
Polarizability 13.509378 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.215 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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