1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid

C13H15ClO2S — CID 117430133

IUPAC1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
SMILESCSc1ccc(C2(C(=O)O)CCCC2)cc1Cl
InChIInChI=1S/C13H15ClO2S/c1-17-11-5-4-9(8-10(11)14)13(12(15)16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyXFDLUPBISUFQSB-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.96
Rot. Bonds3

About 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid

1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117430133) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
PubChem CID117430133
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Name1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
SMILESCSc1ccc(C2(C(=O)O)CCCC2)cc1Cl
InChIInChI=1S/C13H15ClO2S/c1-17-11-5-4-9(8-10(11)14)13(12(15)16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyXFDLUPBISUFQSB-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid (CID 117430133) is 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid is CSc1ccc(C2(C(=O)O)CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is XFDLUPBISUFQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-17-11-5-4-9(8-10(11)14)13(12(15)16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid?
1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 270.78 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117430133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).