2-cyclohexyl-2-sulfanylbutanoic acid

C10H18O2S — CID 174351783

IUPAC2-cyclohexyl-2-sulfanylbutanoic acid
SMILESCCC(S)(C(=O)O)C1CCCCC1
InChIInChI=1S/C10H18O2S/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h8,13H,2-7H2,1H3,(H,11,12)
InChIKeyQPHFYLUTEGZFPV-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.73
Rot. Bonds3

About 2-cyclohexyl-2-sulfanylbutanoic acid

2-cyclohexyl-2-sulfanylbutanoic acid (PubChem CID 174351783) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-cyclohexyl-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-sulfanylbutanoic acid
PubChem CID174351783
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-cyclohexyl-2-sulfanylbutanoic acid
SMILESCCC(S)(C(=O)O)C1CCCCC1
InChIInChI=1S/C10H18O2S/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h8,13H,2-7H2,1H3,(H,11,12)
InChIKeyQPHFYLUTEGZFPV-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-ethyl-2-(4-ethylcyclohexyl)butanoic acid
CID 79426228
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CID 67737232
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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-sulfanylbutanoic acid?
The IUPAC name of 2-cyclohexyl-2-sulfanylbutanoic acid (CID 174351783) is 2-cyclohexyl-2-sulfanylbutanoic acid.
What is the SMILES notation for 2-cyclohexyl-2-sulfanylbutanoic acid?
The canonical SMILES for 2-cyclohexyl-2-sulfanylbutanoic acid is CCC(S)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-sulfanylbutanoic acid?
The InChIKey is QPHFYLUTEGZFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h8,13H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-cyclohexyl-2-sulfanylbutanoic acid?
2-cyclohexyl-2-sulfanylbutanoic acid has a molecular weight of 202.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-sulfanylbutanoic acid is sourced from PubChem (CID 174351783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).