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

C13H13NO2S — CID 165375548

IUPAC1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(SC2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C13H13NO2S/c14-9-10-3-5-11(6-4-10)17-13(12(15)16)7-1-2-8-13/h3-6H,1-2,7-8H2,(H,15,16)
InChIKeyCVDWMYRCSOMTIE-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.05
Rot. Bonds3

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

1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 165375548) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID165375548
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(SC2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C13H13NO2S/c14-9-10-3-5-11(6-4-10)17-13(12(15)16)7-1-2-8-13/h3-6H,1-2,7-8H2,(H,15,16)
InChIKeyCVDWMYRCSOMTIE-UHFFFAOYSA-N
XLogP3.05
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid (CID 165375548) is 1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid is N#Cc1ccc(SC2(C(=O)O)CCCC2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is CVDWMYRCSOMTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c14-9-10-3-5-11(6-4-10)17-13(12(15)16)7-1-2-8-13/h3-6H,1-2,7-8H2,(H,15,16).
What are the key properties of 1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid?
1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 165375548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).