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3,4-dichlorothiophen-2(5H)-one - Compound Summary (CID 641037)

Depositor-Supplied Synonyms: (Total: 4)
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3,4-dichlorothiophen-2(5H)-one
CID641037
2(5H)-thiophenone, 3,4-dichloro-
InChI=1/C4H2Cl2OS/c5-2-1-8-4(7)3(2)6/h1H


Properties Computed from Structure:
Molecular Weight169.02908 [g/mol]
Molecular FormulaC4H2Cl2OS
XLogP3-AA1.9
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count0
Exact Mass167.920341
MonoIsotopic Mass167.920341
Topological Polar Surface Area17.1
Heavy Atom Count8
Formal Charge0
Complexity163
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 3,4-dichloro-2H-thiophen-5-one
Canonical SMILES: C1C(=C(C(=O)S1)Cl)Cl
InChI: InChI=1S/C4H2Cl2OS/c5-2-1-8-4(7)3(2)6/h1H2
InChIKey: UADDRSVUZBZWRX-UHFFFAOYSA-N


Compound Information:
CID 641037   
Create Date: 2006-01-25

Similar Conformers: 7224 Links    View Conformers


Substance Information:
Substances: 5 Links

Category: [for same structure substances]
Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID 8705873 - External ID: 641037
   NextBio ( 1 )
SID 50646475 - External ID: 641037

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15611652 - External ID: 01144428

Physical Properties: 1 Link
   NMRShiftDB ( 1 )
SID 593549 - External ID: 10024148

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43763057 - External ID: 556366
     

2D

3D
Compound ID641037
Molecular Weight169.02908 [g/mol]
Molecular FormulaC4H2Cl2OS
XLogP3-AA1.9
H-Bond Donor0
H-Bond Acceptor1


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