1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid

C13H16O3S — CID 117384299

IUPAC1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
SMILESCSc1ccc(C2(C(=O)O)CCCC2)cc1O
InChIInChI=1S/C13H16O3S/c1-17-11-5-4-9(8-10(11)14)13(12(15)16)6-2-3-7-13/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyMTTYZXVKHVCMCW-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.01
Rot. Bonds3

About 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid

1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117384299) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
PubChem CID117384299
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
SMILESCSc1ccc(C2(C(=O)O)CCCC2)cc1O
InChIInChI=1S/C13H16O3S/c1-17-11-5-4-9(8-10(11)14)13(12(15)16)6-2-3-7-13/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyMTTYZXVKHVCMCW-UHFFFAOYSA-N
XLogP3.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117430133
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117384290
1-(5-fluoro-2-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117389251
1-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117420301
1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117461992
1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344786
1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
CID 117357152
1-[4-hydroxy-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117437895
1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117047079
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid (CID 117384299) is 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid is CSc1ccc(C2(C(=O)O)CCCC2)cc1O.
What is the InChIKey of 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is MTTYZXVKHVCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-17-11-5-4-9(8-10(11)14)13(12(15)16)6-2-3-7-13/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid?
1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 252.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117384299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).