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13894-16-1 molecular structure
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(3S,4S)-3-chloro-4-[(4-chlorophenyl)sulfanyl]-1λ6-thiolane-1,1-dione

ChemBase ID: 101622
Molecular Formular: C10H10Cl2O2S2
Molecular Mass: 297.2212
Monoisotopic Mass: 295.94992692
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H]([C@H](C1)Cl)Sc1ccc(Cl)cc1
Canonical SMILES:
Cl[C@H]1CS(=O)(=O)C[C@@H]1Sc1ccc(cc1)Cl
InChI:
InChI=1S/C10H10Cl2O2S2/c11-7-1-3-8(4-2-7)15-10-6-16(13,14)5-9(10)12/h1-4,9-10H,5-6H2/t9-,10-/m0/s1
InChIKey:
NWPMWWNEXNOQGK-UWVGGRQHSA-N

Cite this record

CBID:101622 http://www.chembase.cn/molecule-101622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-3-chloro-4-[(4-chlorophenyl)sulfanyl]-1λ6-thiolane-1,1-dione
IUPAC Traditional name
(3S,4S)-3-chloro-4-[(4-chlorophenyl)sulfanyl]-1λ6-thiolane-1,1-dione
Synonyms
3-chloro-4-[(4-chlorophenyl)thio]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CAS Number
13894-16-1
MDL Number
MFCD00174265
PubChem SID
162088222
PubChem CID
2778968

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2778968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2500281  LogD (pH = 7.4) 2.2500281 
Log P 2.2500281  Molar Refractivity 68.1378 cm3
Polarizability 27.95849 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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