(E)-5-methylsulfanyl-3-oxopent-4-enoic acid

C6H8O3S — CID 154603702

IUPAC(E)-5-methylsulfanyl-3-oxopent-4-enoic acid
SMILESCS/C=C/C(=O)CC(=O)O
InChIInChI=1S/C6H8O3S/c1-10-3-2-5(7)4-6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+
InChIKeyZRLVPVUXYPFNMX-NSCUHMNNSA-N
MW160.19 g/mol
LogP0.91
Rot. Bonds4

About (E)-5-methylsulfanyl-3-oxopent-4-enoic acid

(E)-5-methylsulfanyl-3-oxopent-4-enoic acid (PubChem CID 154603702) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is (E)-5-methylsulfanyl-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-methylsulfanyl-3-oxopent-4-enoic acid
PubChem CID154603702
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name(E)-5-methylsulfanyl-3-oxopent-4-enoic acid
SMILESCS/C=C/C(=O)CC(=O)O
InChIInChI=1S/C6H8O3S/c1-10-3-2-5(7)4-6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+
InChIKeyZRLVPVUXYPFNMX-NSCUHMNNSA-N
XLogP0.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methylsulfanylprop-2-enoic acid
CID 6441475
(E)-5-methyl-1-methylsulfanylhept-1-en-3-one
CID 163415693
4-methylimino-3-oxobutanoic acid
CID 141059268
3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid
CID 115924075
5-methyl-3-oxohex-4-enoic acid
CID 55300191
3-methylsulfanyl-3-oxopropanoic acid
CID 54321051
(1Z,3Z)-1-methylsulfanylpenta-1,3-dien-3-ol
CID 144731327
methanol;propanedioic acid
CID 87156965
(E)-N-[(2S)-1-aminopropan-2-yl]-3-methylsulfanylprop-2-enamide
CID 131248313
(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid
CID 103790459
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676
(Z)-N-methyl-4-methylsulfanylbut-3-en-2-imine
CID 138478171

Frequently Asked Questions

What is the IUPAC name of (E)-5-methylsulfanyl-3-oxopent-4-enoic acid?
The IUPAC name of (E)-5-methylsulfanyl-3-oxopent-4-enoic acid (CID 154603702) is (E)-5-methylsulfanyl-3-oxopent-4-enoic acid.
What is the SMILES notation for (E)-5-methylsulfanyl-3-oxopent-4-enoic acid?
The canonical SMILES for (E)-5-methylsulfanyl-3-oxopent-4-enoic acid is CS/C=C/C(=O)CC(=O)O.
What is the InChIKey of (E)-5-methylsulfanyl-3-oxopent-4-enoic acid?
The InChIKey is ZRLVPVUXYPFNMX-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H8O3S/c1-10-3-2-5(7)4-6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+.
What are the key properties of (E)-5-methylsulfanyl-3-oxopent-4-enoic acid?
(E)-5-methylsulfanyl-3-oxopent-4-enoic acid has a molecular weight of 160.19 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methylsulfanyl-3-oxopent-4-enoic acid is sourced from PubChem (CID 154603702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).