1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone

C12H7Cl3OS — CID 80529728

IUPAC1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)c1sccc1Cl
InChIInChI=1S/C12H7Cl3OS/c13-8-2-1-7(5-10(8)15)6-11(16)12-9(14)3-4-17-12/h1-5H,6H2
InChIKeyVJPOTZFTMRKSLU-UHFFFAOYSA-N
MW305.61 g/mol
LogP5.13
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone

1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone (PubChem CID 80529728) has the molecular formula C12H7Cl3OS and a molecular weight of 305.61 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone
PubChem CID80529728
Molecular FormulaC12H7Cl3OS
Molecular Weight305.61 g/mol
Exact Mass303.93
IUPAC Name1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)c1sccc1Cl
InChIInChI=1S/C12H7Cl3OS/c13-8-2-1-7(5-10(8)15)6-11(16)12-9(14)3-4-17-12/h1-5H,6H2
InChIKeyVJPOTZFTMRKSLU-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.61
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone (CID 80529728) is 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is VJPOTZFTMRKSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3OS/c13-8-2-1-7(5-10(8)15)6-11(16)12-9(14)3-4-17-12/h1-5H,6H2.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone?
1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 305.61 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 80529728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).