2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid

C8H12O4S — CID 150374950

IUPAC2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)OS
InChIInChI=1S/C8H12O4S/c9-7(10)5-3-1-2-4-6(5)8(11)12-13/h5-6,13H,1-4H2,(H,9,10)
InChIKeyGYMMFYOOUFLROF-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.27
Rot. Bonds2

About 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid

2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 150374950) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID150374950
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)OS
InChIInChI=1S/C8H12O4S/c9-7(10)5-3-1-2-4-6(5)8(11)12-13/h5-6,13H,1-4H2,(H,9,10)
InChIKeyGYMMFYOOUFLROF-UHFFFAOYSA-N
XLogP1.27
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-phosphanyloxycarbonylcyclohexane-1-carboxylic acid
CID 126683048
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
CID 175099769
2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 155369817
2-(2,3,3-trimethylbutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262826
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498
2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid
CID 177009051
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
2-(1-methylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 67386865

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid (CID 150374950) is 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)OS.
What is the InChIKey of 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is GYMMFYOOUFLROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c9-7(10)5-3-1-2-4-6(5)8(11)12-13/h5-6,13H,1-4H2,(H,9,10).
What are the key properties of 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid?
2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 150374950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).