3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one

C15H13ClOS — CID 22340549

IUPAC3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one
SMILESCc1sc2c(c1-c1ccc(Cl)cc1)CC(C)C2=O
InChIInChI=1S/C15H13ClOS/c1-8-7-12-13(9(2)18-15(12)14(8)17)10-3-5-11(16)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyICHPKWCNDGFKTI-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.75
Rot. Bonds1

About 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one

3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one (PubChem CID 22340549) has the molecular formula C15H13ClOS and a molecular weight of 276.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one
PubChem CID22340549
Molecular FormulaC15H13ClOS
Molecular Weight276.79 g/mol
Exact Mass276.04
IUPAC Name3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one
SMILESCc1sc2c(c1-c1ccc(Cl)cc1)CC(C)C2=O
InChIInChI=1S/C15H13ClOS/c1-8-7-12-13(9(2)18-15(12)14(8)17)10-3-5-11(16)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyICHPKWCNDGFKTI-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one?
The IUPAC name of 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one (CID 22340549) is 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one is Cc1sc2c(c1-c1ccc(Cl)cc1)CC(C)C2=O.
What is the InChIKey of 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one?
The InChIKey is ICHPKWCNDGFKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClOS/c1-8-7-12-13(9(2)18-15(12)14(8)17)10-3-5-11(16)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one?
3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one has a molecular weight of 276.79 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,5-dimethyl-4,5-dihydrocyclopenta[b]thiophen-6-one is sourced from PubChem (CID 22340549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).