3-ethyl-5-sulfanylpentanoic acid

C7H14O2S — CID 174755850

IUPAC3-ethyl-5-sulfanylpentanoic acid
SMILESCCC(CCS)CC(=O)O
InChIInChI=1S/C7H14O2S/c1-2-6(3-4-10)5-7(8)9/h6,10H,2-5H2,1H3,(H,8,9)
InChIKeyFWJAEUGJRMALIT-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.81
Rot. Bonds5

About 3-ethyl-5-sulfanylpentanoic acid

3-ethyl-5-sulfanylpentanoic acid (PubChem CID 174755850) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 3-ethyl-5-sulfanylpentanoic acid.

Molecular Properties

Compound Name3-ethyl-5-sulfanylpentanoic acid
PubChem CID174755850
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name3-ethyl-5-sulfanylpentanoic acid
SMILESCCC(CCS)CC(=O)O
InChIInChI=1S/C7H14O2S/c1-2-6(3-4-10)5-7(8)9/h6,10H,2-5H2,1H3,(H,8,9)
InChIKeyFWJAEUGJRMALIT-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-sulfanylpentanoic acid?
The IUPAC name of 3-ethyl-5-sulfanylpentanoic acid (CID 174755850) is 3-ethyl-5-sulfanylpentanoic acid.
What is the SMILES notation for 3-ethyl-5-sulfanylpentanoic acid?
The canonical SMILES for 3-ethyl-5-sulfanylpentanoic acid is CCC(CCS)CC(=O)O.
What is the InChIKey of 3-ethyl-5-sulfanylpentanoic acid?
The InChIKey is FWJAEUGJRMALIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-2-6(3-4-10)5-7(8)9/h6,10H,2-5H2,1H3,(H,8,9).
What are the key properties of 3-ethyl-5-sulfanylpentanoic acid?
3-ethyl-5-sulfanylpentanoic acid has a molecular weight of 162.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-sulfanylpentanoic acid is sourced from PubChem (CID 174755850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).