3-sulfanylidenepentanoic acid

C5H8O2S — CID 56610354

IUPAC3-sulfanylidenepentanoic acid
SMILESCCC(=S)CC(=O)O
InChIInChI=1S/C5H8O2S/c1-2-4(8)3-5(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyLXMLBMUMFVRYFV-UHFFFAOYSA-N
MW132.18 g/mol
LogP1.24
Rot. Bonds3

About 3-sulfanylidenepentanoic acid

3-sulfanylidenepentanoic acid (PubChem CID 56610354) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 3-sulfanylidenepentanoic acid.

Molecular Properties

Compound Name3-sulfanylidenepentanoic acid
PubChem CID56610354
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name3-sulfanylidenepentanoic acid
SMILESCCC(=S)CC(=O)O
InChIInChI=1S/C5H8O2S/c1-2-4(8)3-5(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyLXMLBMUMFVRYFV-UHFFFAOYSA-N
XLogP1.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 88666887
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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidenepentanoic acid?
The IUPAC name of 3-sulfanylidenepentanoic acid (CID 56610354) is 3-sulfanylidenepentanoic acid.
What is the SMILES notation for 3-sulfanylidenepentanoic acid?
The canonical SMILES for 3-sulfanylidenepentanoic acid is CCC(=S)CC(=O)O.
What is the InChIKey of 3-sulfanylidenepentanoic acid?
The InChIKey is LXMLBMUMFVRYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-2-4(8)3-5(6)7/h2-3H2,1H3,(H,6,7).
What are the key properties of 3-sulfanylidenepentanoic acid?
3-sulfanylidenepentanoic acid has a molecular weight of 132.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidenepentanoic acid is sourced from PubChem (CID 56610354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).