2-(sulfanylmethyl)butanoic acid

C5H10O2S — CID 10011940

IUPAC2-(sulfanylmethyl)butanoic acid
SMILESCCC(CS)C(=O)O
InChIInChI=1S/C5H10O2S/c1-2-4(3-8)5(6)7/h4,8H,2-3H2,1H3,(H,6,7)
InChIKeyGOSBUVMCOAWATC-UHFFFAOYSA-N
MW134.20 g/mol
LogP1.03
Rot. Bonds3

About 2-(sulfanylmethyl)butanoic acid

2-(sulfanylmethyl)butanoic acid (PubChem CID 10011940) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 2-(sulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name2-(sulfanylmethyl)butanoic acid
PubChem CID10011940
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name2-(sulfanylmethyl)butanoic acid
SMILESCCC(CS)C(=O)O
InChIInChI=1S/C5H10O2S/c1-2-4(3-8)5(6)7/h4,8H,2-3H2,1H3,(H,6,7)
InChIKeyGOSBUVMCOAWATC-UHFFFAOYSA-N
XLogP1.03
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 51.03
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-(sulfanylmethyl)butanoic acid?
The IUPAC name of 2-(sulfanylmethyl)butanoic acid (CID 10011940) is 2-(sulfanylmethyl)butanoic acid.
What is the SMILES notation for 2-(sulfanylmethyl)butanoic acid?
The canonical SMILES for 2-(sulfanylmethyl)butanoic acid is CCC(CS)C(=O)O.
What is the InChIKey of 2-(sulfanylmethyl)butanoic acid?
The InChIKey is GOSBUVMCOAWATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-2-4(3-8)5(6)7/h4,8H,2-3H2,1H3,(H,6,7).
What are the key properties of 2-(sulfanylmethyl)butanoic acid?
2-(sulfanylmethyl)butanoic acid has a molecular weight of 134.20 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)butanoic acid is sourced from PubChem (CID 10011940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).