1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid

C13H16O2S — CID 61344748

IUPAC1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCc1ccc(SC2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C13H16O2S/c1-10-4-6-11(7-5-10)16-13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyKSYOENLPZJEDKZ-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.48
Rot. Bonds3

About 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid

1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 61344748) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID61344748
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCc1ccc(SC2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C13H16O2S/c1-10-4-6-11(7-5-10)16-13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyKSYOENLPZJEDKZ-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid (CID 61344748) is 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid is Cc1ccc(SC2(C(=O)O)CCCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is KSYOENLPZJEDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10-4-6-11(7-5-10)16-13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15).
What are the key properties of 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 236.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 61344748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).