2-cyclohexylsulfanyl-2-oxoacetic acid

C8H12O3S — CID 118565596

IUPAC2-cyclohexylsulfanyl-2-oxoacetic acid
SMILESO=C(O)C(=O)SC1CCCCC1
InChIInChI=1S/C8H12O3S/c9-7(10)8(11)12-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)
InChIKeyJUIGCAKTANERDX-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.66
Rot. Bonds1

About 2-cyclohexylsulfanyl-2-oxoacetic acid

2-cyclohexylsulfanyl-2-oxoacetic acid (PubChem CID 118565596) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-2-oxoacetic acid.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-2-oxoacetic acid
PubChem CID118565596
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name2-cyclohexylsulfanyl-2-oxoacetic acid
SMILESO=C(O)C(=O)SC1CCCCC1
InChIInChI=1S/C8H12O3S/c9-7(10)8(11)12-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)
InChIKeyJUIGCAKTANERDX-UHFFFAOYSA-N
XLogP1.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

cyclohexylsulfanylformic acid
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1,2-bis(cyclohexylsulfanyl)ethene-1,2-dithiol
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2-cycloheptylsulfanylpropanoic acid
CID 82925938
3-cycloheptylsulfanylpropanoic acid
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(Z)-3-cyclohexylsulfanylprop-2-enoic acid
CID 67839340
S-cyclohexyl 3-sulfanylbutanethioate
CID 87474709
2-cyclododecyl-2-oxoacetic acid
CID 20976833
(cyclooctylsulfanylamino)urea
CID 151345414
methyl (cyclohexyldisulfanyl)formate
CID 88806501

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-2-oxoacetic acid?
The IUPAC name of 2-cyclohexylsulfanyl-2-oxoacetic acid (CID 118565596) is 2-cyclohexylsulfanyl-2-oxoacetic acid.
What is the SMILES notation for 2-cyclohexylsulfanyl-2-oxoacetic acid?
The canonical SMILES for 2-cyclohexylsulfanyl-2-oxoacetic acid is O=C(O)C(=O)SC1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfanyl-2-oxoacetic acid?
The InChIKey is JUIGCAKTANERDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c9-7(10)8(11)12-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10).
What are the key properties of 2-cyclohexylsulfanyl-2-oxoacetic acid?
2-cyclohexylsulfanyl-2-oxoacetic acid has a molecular weight of 188.25 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-2-oxoacetic acid is sourced from PubChem (CID 118565596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).