2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid

C13H15ClO2S — CID 82488227

IUPAC2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid
SMILESO=C(O)C(Cl)c1ccc(SC2CCCC2)cc1
InChIInChI=1S/C13H15ClO2S/c14-12(13(15)16)9-5-7-11(8-6-9)17-10-3-1-2-4-10/h5-8,10,12H,1-4H2,(H,15,16)
InChIKeyXHQKZLVTMUBBLJ-UHFFFAOYSA-N
MW270.78 g/mol
LogP4.09
Rot. Bonds4

About 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid

2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid (PubChem CID 82488227) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid
PubChem CID82488227
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Name2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid
SMILESO=C(O)C(Cl)c1ccc(SC2CCCC2)cc1
InChIInChI=1S/C13H15ClO2S/c14-12(13(15)16)9-5-7-11(8-6-9)17-10-3-1-2-4-10/h5-8,10,12H,1-4H2,(H,15,16)
InChIKeyXHQKZLVTMUBBLJ-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid?
The IUPAC name of 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid (CID 82488227) is 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid is O=C(O)C(Cl)c1ccc(SC2CCCC2)cc1.
What is the InChIKey of 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid?
The InChIKey is XHQKZLVTMUBBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c14-12(13(15)16)9-5-7-11(8-6-9)17-10-3-1-2-4-10/h5-8,10,12H,1-4H2,(H,15,16).
What are the key properties of 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid?
2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid has a molecular weight of 270.78 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid is sourced from PubChem (CID 82488227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).