2-methanethioylbut-3-enoic acid

C5H6O2S — CID 23199786

IUPAC2-methanethioylbut-3-enoic acid
SMILESC=CC(C=S)C(=O)O
InChIInChI=1S/C5H6O2S/c1-2-4(3-8)5(6)7/h2-4H,1H2,(H,6,7)
InChIKeyHPDMFRSXPCLROD-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.87
Rot. Bonds3

About 2-methanethioylbut-3-enoic acid

2-methanethioylbut-3-enoic acid (PubChem CID 23199786) has the molecular formula C5H6O2S and a molecular weight of 130.17 g/mol. Its IUPAC name is 2-methanethioylbut-3-enoic acid.

Molecular Properties

Compound Name2-methanethioylbut-3-enoic acid
PubChem CID23199786
Molecular FormulaC5H6O2S
Molecular Weight130.17 g/mol
Exact Mass130.01
IUPAC Name2-methanethioylbut-3-enoic acid
SMILESC=CC(C=S)C(=O)O
InChIInChI=1S/C5H6O2S/c1-2-4(3-8)5(6)7/h2-4H,1H2,(H,6,7)
InChIKeyHPDMFRSXPCLROD-UHFFFAOYSA-N
XLogP0.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanethioylbut-3-enoic acid?
The IUPAC name of 2-methanethioylbut-3-enoic acid (CID 23199786) is 2-methanethioylbut-3-enoic acid.
What is the SMILES notation for 2-methanethioylbut-3-enoic acid?
The canonical SMILES for 2-methanethioylbut-3-enoic acid is C=CC(C=S)C(=O)O.
What is the InChIKey of 2-methanethioylbut-3-enoic acid?
The InChIKey is HPDMFRSXPCLROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S/c1-2-4(3-8)5(6)7/h2-4H,1H2,(H,6,7).
What are the key properties of 2-methanethioylbut-3-enoic acid?
2-methanethioylbut-3-enoic acid has a molecular weight of 130.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioylbut-3-enoic acid is sourced from PubChem (CID 23199786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).