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13894-16-1 molecular structure
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(3R,4R)-3-chloro-4-[(4-chlorophenyl)sulfanyl]-1$l^{6}-thiolane-1,1-dione

ChemBase ID: 82698
Molecular Formular: C10H10Cl2O2S2
Molecular Mass: 297.2212
Monoisotopic Mass: 295.94992692
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H](Sc2ccc(cc2)Cl)[C@@H](C1)Cl
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-/m1/s1
InChIKey:
NWPMWWNEXNOQGK-NXEZZACHSA-N

Cite this record

CBID:82698 http://www.chembase.cn/molecule-82698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R)-3-chloro-4-[(4-chlorophenyl)sulfanyl]-1$l^{6}-thiolane-1,1-dione
IUPAC Traditional name
(3R,4R)-3-chloro-4-[(4-chlorophenyl)sulfanyl]-1$l^{6}-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
162069817
PubChem CID
71299468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 71299468 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

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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