2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid

C15H17ClO3S — CID 73030887

IUPAC2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid
SMILESCSc1ccc(C(CC2CCC(=O)C2)C(=O)O)cc1Cl
InChIInChI=1S/C15H17ClO3S/c1-20-14-5-3-10(8-13(14)16)12(15(18)19)7-9-2-4-11(17)6-9/h3,5,8-9,12H,2,4,6-7H2,1H3,(H,18,19)
InChIKeyQQFQLIWBBGDVAP-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.99
Rot. Bonds5

About 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid

2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid (PubChem CID 73030887) has the molecular formula C15H17ClO3S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid
PubChem CID73030887
Molecular FormulaC15H17ClO3S
Molecular Weight312.82 g/mol
Exact Mass312.06
IUPAC Name2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid
SMILESCSc1ccc(C(CC2CCC(=O)C2)C(=O)O)cc1Cl
InChIInChI=1S/C15H17ClO3S/c1-20-14-5-3-10(8-13(14)16)12(15(18)19)7-9-2-4-11(17)6-9/h3,5,8-9,12H,2,4,6-7H2,1H3,(H,18,19)
InChIKeyQQFQLIWBBGDVAP-UHFFFAOYSA-N
XLogP3.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid?
The IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid (CID 73030887) is 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid?
The canonical SMILES for 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid is CSc1ccc(C(CC2CCC(=O)C2)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid?
The InChIKey is QQFQLIWBBGDVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3S/c1-20-14-5-3-10(8-13(14)16)12(15(18)19)7-9-2-4-11(17)6-9/h3,5,8-9,12H,2,4,6-7H2,1H3,(H,18,19).
What are the key properties of 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid?
2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid has a molecular weight of 312.82 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid is sourced from PubChem (CID 73030887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).