1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid

C14H18O3S — CID 117032244

IUPAC1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(SC2(C(=O)O)CCCC2)c(C)c1
InChIInChI=1S/C14H18O3S/c1-10-9-11(17-2)5-6-12(10)18-14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyFQPBGUUUNJPGAN-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.49
Rot. Bonds4

About 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid

1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 117032244) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID117032244
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(SC2(C(=O)O)CCCC2)c(C)c1
InChIInChI=1S/C14H18O3S/c1-10-9-11(17-2)5-6-12(10)18-14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyFQPBGUUUNJPGAN-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 61344926
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117032210
1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855414
1-[2-(4-methoxy-2-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 22112040
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
methyl 1-(4-fluoro-2-methylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035096
1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855436
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428766
1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855429
1-[hydroxy-(4-methoxy-2-methylphenyl)methyl]cycloheptan-1-ol
CID 103452088
1-[(4-methoxyphenoxy)methyl]cyclopentane-1-carboxylic acid
CID 82131438

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid (CID 117032244) is 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid is COc1ccc(SC2(C(=O)O)CCCC2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is FQPBGUUUNJPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10-9-11(17-2)5-6-12(10)18-14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 266.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 117032244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).