4-sulfanylidenepent-2-enoic acid

C5H6O2S — CID 87249220

IUPAC4-sulfanylidenepent-2-enoic acid
SMILESCC(=S)C=CC(=O)O
InChIInChI=1S/C5H6O2S/c1-4(8)2-3-5(6)7/h2-3H,1H3,(H,6,7)
InChIKeyDNBIJZFKZPGMLP-UHFFFAOYSA-N
MW130.17 g/mol
LogP1.02
Rot. Bonds2

About 4-sulfanylidenepent-2-enoic acid

4-sulfanylidenepent-2-enoic acid (PubChem CID 87249220) has the molecular formula C5H6O2S and a molecular weight of 130.17 g/mol. Its IUPAC name is 4-sulfanylidenepent-2-enoic acid.

Molecular Properties

Compound Name4-sulfanylidenepent-2-enoic acid
PubChem CID87249220
Molecular FormulaC5H6O2S
Molecular Weight130.17 g/mol
Exact Mass130.01
IUPAC Name4-sulfanylidenepent-2-enoic acid
SMILESCC(=S)C=CC(=O)O
InChIInChI=1S/C5H6O2S/c1-4(8)2-3-5(6)7/h2-3H,1H3,(H,6,7)
InChIKeyDNBIJZFKZPGMLP-UHFFFAOYSA-N
XLogP1.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
acetic acid;but-2-enedioic acid;formic acid
CID 160941999
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;silver
CID 11002022
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylidenepent-2-enoic acid?
The IUPAC name of 4-sulfanylidenepent-2-enoic acid (CID 87249220) is 4-sulfanylidenepent-2-enoic acid.
What is the SMILES notation for 4-sulfanylidenepent-2-enoic acid?
The canonical SMILES for 4-sulfanylidenepent-2-enoic acid is CC(=S)C=CC(=O)O.
What is the InChIKey of 4-sulfanylidenepent-2-enoic acid?
The InChIKey is DNBIJZFKZPGMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S/c1-4(8)2-3-5(6)7/h2-3H,1H3,(H,6,7).
What are the key properties of 4-sulfanylidenepent-2-enoic acid?
4-sulfanylidenepent-2-enoic acid has a molecular weight of 130.17 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidenepent-2-enoic acid is sourced from PubChem (CID 87249220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).