4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid

C13H14O3S — CID 20537056

IUPAC4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(=O)C(Sc2ccccc2)C1
InChIInChI=1S/C13H14O3S/c14-11-7-6-9(13(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,15,16)
InChIKeySDTYFVYPLLOGSS-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.60
Rot. Bonds3

About 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid

4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 20537056) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid
PubChem CID20537056
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(=O)C(Sc2ccccc2)C1
InChIInChI=1S/C13H14O3S/c14-11-7-6-9(13(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,15,16)
InChIKeySDTYFVYPLLOGSS-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
(10R)-10-phenylsulfanylcyclodec-5-en-1-one
CID 827474
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
(5E)-2-phenylsulfanylcyclodec-5-en-1-one
CID 117070710
cyclopropanecarboxylic acid;S-phenylthiohydroxylamine
CID 145374417
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one
CID 12636355
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331
1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 67808987
(3R)-3-phenylsulfanylcyclopentan-1-one
CID 71347132
1-phenylpiperidine-2,4-dicarboxylic acid
CID 174902187

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid (CID 20537056) is 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid is O=C(O)C1CCC(=O)C(Sc2ccccc2)C1.
What is the InChIKey of 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is SDTYFVYPLLOGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c14-11-7-6-9(13(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,15,16).
What are the key properties of 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid?
4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 20537056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).