2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid

C12H13ClO2S — CID 63099604

IUPAC2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2S/c13-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(14)15/h4-7,10-11H,1-3H2,(H,14,15)
InChIKeyMINIVQWWFURBNI-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.69
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid

2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 63099604) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID63099604
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Name2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2S/c13-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(14)15/h4-7,10-11H,1-3H2,(H,14,15)
InChIKeyMINIVQWWFURBNI-UHFFFAOYSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 55179561
2-(2,5-dichlorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 55182248
2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529477
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 63099135
2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
CID 53411598
2-(1,3,4-thiadiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 63099108
2-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 103979671
2-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 54395284
4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63529806
2-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
CID 63098272

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid (CID 63099604) is 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid is O=C(O)C1CCCC1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is MINIVQWWFURBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c13-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(14)15/h4-7,10-11H,1-3H2,(H,14,15).
What are the key properties of 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid?
2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 256.75 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 63099604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).