2-chloro-6-cyclopentylsulfanylbenzoic acid

C12H13ClO2S — CID 63115684

IUPAC2-chloro-6-cyclopentylsulfanylbenzoic acid
SMILESO=C(O)c1c(Cl)cccc1SC1CCCC1
InChIInChI=1S/C12H13ClO2S/c13-9-6-3-7-10(11(9)12(14)15)16-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,14,15)
InChIKeyDMXWHXDZUUHGMF-UHFFFAOYSA-N
MW256.75 g/mol
LogP4.07
Rot. Bonds3

About 2-chloro-6-cyclopentylsulfanylbenzoic acid

2-chloro-6-cyclopentylsulfanylbenzoic acid (PubChem CID 63115684) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is 2-chloro-6-cyclopentylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-6-cyclopentylsulfanylbenzoic acid
PubChem CID63115684
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Name2-chloro-6-cyclopentylsulfanylbenzoic acid
SMILESO=C(O)c1c(Cl)cccc1SC1CCCC1
InChIInChI=1S/C12H13ClO2S/c13-9-6-3-7-10(11(9)12(14)15)16-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,14,15)
InChIKeyDMXWHXDZUUHGMF-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)sulfanylcyclooctane
CID 122214849
2-chloro-6-cyclopentylbenzoic acid
CID 90041585
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
2-chloro-6-[cyclopentyl(methyl)amino]benzoic acid
CID 43267297
CID 11251659
CID 11251659
2-chloro-6-[cycloheptyl(methyl)amino]benzoic acid
CID 43614200
2-chloro-6-(cyclopentylmethylamino)benzoic acid
CID 62710285
1-(2-chloro-6-cyclohexylsulfanylphenyl)propan-2-amine
CID 55238553
2-chloro-6-(cyclohexylsulfonylamino)benzoic acid
CID 63724305
1-(3-chloro-4-cyclopentylsulfanylphenyl)ethanone
CID 63114858
2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 63513504
N-(2-cyclopentylsulfanylphenyl)cyclobutanecarboxamide
CID 32562041

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-cyclopentylsulfanylbenzoic acid?
The IUPAC name of 2-chloro-6-cyclopentylsulfanylbenzoic acid (CID 63115684) is 2-chloro-6-cyclopentylsulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-6-cyclopentylsulfanylbenzoic acid?
The canonical SMILES for 2-chloro-6-cyclopentylsulfanylbenzoic acid is O=C(O)c1c(Cl)cccc1SC1CCCC1.
What is the InChIKey of 2-chloro-6-cyclopentylsulfanylbenzoic acid?
The InChIKey is DMXWHXDZUUHGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c13-9-6-3-7-10(11(9)12(14)15)16-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,14,15).
What are the key properties of 2-chloro-6-cyclopentylsulfanylbenzoic acid?
2-chloro-6-cyclopentylsulfanylbenzoic acid has a molecular weight of 256.75 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-cyclopentylsulfanylbenzoic acid is sourced from PubChem (CID 63115684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).