sulfanyl 3-oxopent-4-enoate

C5H6O3S — CID 151406226

IUPACsulfanyl 3-oxopent-4-enoate
SMILESC=CC(=O)CC(=O)OS
InChIInChI=1S/C5H6O3S/c1-2-4(6)3-5(7)8-9/h2,9H,1,3H2
InChIKeyOXODELCXJUYBNY-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.52
Rot. Bonds3

About sulfanyl 3-oxopent-4-enoate

sulfanyl 3-oxopent-4-enoate (PubChem CID 151406226) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is sulfanyl 3-oxopent-4-enoate.

Molecular Properties

Compound Namesulfanyl 3-oxopent-4-enoate
PubChem CID151406226
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Namesulfanyl 3-oxopent-4-enoate
SMILESC=CC(=O)CC(=O)OS
InChIInChI=1S/C5H6O3S/c1-2-4(6)3-5(7)8-9/h2,9H,1,3H2
InChIKeyOXODELCXJUYBNY-UHFFFAOYSA-N
XLogP0.52
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid
CID 174954894
oxiran-2-ylmethyl 3-oxopent-4-enoate
CID 57267654
N-(hydroxymethyl)-3-oxopent-4-enamide
CID 20517920
sulfanyl 2-sulfanylacetate
CID 54111744
sulfanyl undec-10-enoate
CID 87067735
prop-1-ene;sulfanyl prop-2-enoate
CID 159134207
3-oxopent-4-enyl 3-oxobutanoate
CID 151844428
N-(hydroxyiminomethyl)-3-oxopent-4-enamide
CID 137193135
1-(hydroxymethoxy)but-3-en-2-one;methane
CID 159002553
CID 176898284
CID 176898284
(2-fluoroacetyl) 2-fluoroacetate;prop-2-enoic acid
CID 175408800
methane;2-oxobut-3-enyl prop-2-enoate
CID 161424995

Frequently Asked Questions

What is the IUPAC name of sulfanyl 3-oxopent-4-enoate?
The IUPAC name of sulfanyl 3-oxopent-4-enoate (CID 151406226) is sulfanyl 3-oxopent-4-enoate.
What is the SMILES notation for sulfanyl 3-oxopent-4-enoate?
The canonical SMILES for sulfanyl 3-oxopent-4-enoate is C=CC(=O)CC(=O)OS.
What is the InChIKey of sulfanyl 3-oxopent-4-enoate?
The InChIKey is OXODELCXJUYBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-2-4(6)3-5(7)8-9/h2,9H,1,3H2.
What are the key properties of sulfanyl 3-oxopent-4-enoate?
sulfanyl 3-oxopent-4-enoate has a molecular weight of 146.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 3-oxopent-4-enoate is sourced from PubChem (CID 151406226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).