4-cyclohexylsulfanyl-2-ethoxybutanoic acid

C12H22O3S — CID 63098960

IUPAC4-cyclohexylsulfanyl-2-ethoxybutanoic acid
SMILESCCOC(CCSC1CCCCC1)C(=O)O
InChIInChI=1S/C12H22O3S/c1-2-15-11(12(13)14)8-9-16-10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyTZZPEIDTUHRHEE-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.93
Rot. Bonds7

About 4-cyclohexylsulfanyl-2-ethoxybutanoic acid

4-cyclohexylsulfanyl-2-ethoxybutanoic acid (PubChem CID 63098960) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-2-ethoxybutanoic acid.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-2-ethoxybutanoic acid
PubChem CID63098960
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name4-cyclohexylsulfanyl-2-ethoxybutanoic acid
SMILESCCOC(CCSC1CCCCC1)C(=O)O
InChIInChI=1S/C12H22O3S/c1-2-15-11(12(13)14)8-9-16-10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyTZZPEIDTUHRHEE-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-2-ethoxybutanoic acid?
The IUPAC name of 4-cyclohexylsulfanyl-2-ethoxybutanoic acid (CID 63098960) is 4-cyclohexylsulfanyl-2-ethoxybutanoic acid.
What is the SMILES notation for 4-cyclohexylsulfanyl-2-ethoxybutanoic acid?
The canonical SMILES for 4-cyclohexylsulfanyl-2-ethoxybutanoic acid is CCOC(CCSC1CCCCC1)C(=O)O.
What is the InChIKey of 4-cyclohexylsulfanyl-2-ethoxybutanoic acid?
The InChIKey is TZZPEIDTUHRHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-2-15-11(12(13)14)8-9-16-10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of 4-cyclohexylsulfanyl-2-ethoxybutanoic acid?
4-cyclohexylsulfanyl-2-ethoxybutanoic acid has a molecular weight of 246.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-2-ethoxybutanoic acid is sourced from PubChem (CID 63098960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).