2-ethyl-3-sulfanylbutanoic acid

C6H12O2S — CID 87450134

IUPAC2-ethyl-3-sulfanylbutanoic acid
SMILESCCC(C(=O)O)C(C)S
InChIInChI=1S/C6H12O2S/c1-3-5(4(2)9)6(7)8/h4-5,9H,3H2,1-2H3,(H,7,8)
InChIKeyNLECLYZBXSLECB-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.42
Rot. Bonds3

About 2-ethyl-3-sulfanylbutanoic acid

2-ethyl-3-sulfanylbutanoic acid (PubChem CID 87450134) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 2-ethyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-3-sulfanylbutanoic acid
PubChem CID87450134
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name2-ethyl-3-sulfanylbutanoic acid
SMILESCCC(C(=O)O)C(C)S
InChIInChI=1S/C6H12O2S/c1-3-5(4(2)9)6(7)8/h4-5,9H,3H2,1-2H3,(H,7,8)
InChIKeyNLECLYZBXSLECB-UHFFFAOYSA-N
XLogP1.42
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.42
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 2-ethyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-ethyl-3-sulfanylbutanoic acid (CID 87450134) is 2-ethyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-ethyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-ethyl-3-sulfanylbutanoic acid is CCC(C(=O)O)C(C)S.
What is the InChIKey of 2-ethyl-3-sulfanylbutanoic acid?
The InChIKey is NLECLYZBXSLECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-5(4(2)9)6(7)8/h4-5,9H,3H2,1-2H3,(H,7,8).
What are the key properties of 2-ethyl-3-sulfanylbutanoic acid?
2-ethyl-3-sulfanylbutanoic acid has a molecular weight of 148.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 87450134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).