2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid

C13H24O3S — CID 55180912

IUPAC2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid
SMILESCCOC(CCSC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H24O3S/c1-3-16-12(13(14)15)7-8-17-11-6-4-5-10(2)9-11/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyFHMRUNKNLOBOKY-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.18
Rot. Bonds7

About 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid

2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid (PubChem CID 55180912) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid
PubChem CID55180912
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid
SMILESCCOC(CCSC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H24O3S/c1-3-16-12(13(14)15)7-8-17-11-6-4-5-10(2)9-11/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyFHMRUNKNLOBOKY-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid?
The IUPAC name of 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid (CID 55180912) is 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid?
The canonical SMILES for 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid is CCOC(CCSC1CCCC(C)C1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid?
The InChIKey is FHMRUNKNLOBOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-3-16-12(13(14)15)7-8-17-11-6-4-5-10(2)9-11/h10-12H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid?
2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid has a molecular weight of 260.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid is sourced from PubChem (CID 55180912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).