(Z)-3-acetylsulfanylprop-2-enoic acid

C5H6O3S — CID 86746379

IUPAC(Z)-3-acetylsulfanylprop-2-enoic acid
SMILESCC(=O)S/C=C\C(=O)O
InChIInChI=1S/C5H6O3S/c1-4(6)9-3-2-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-
InChIKeySPXKGLWLPKDRMZ-IHWYPQMZSA-N
MW146.17 g/mol
LogP0.86
Rot. Bonds2

About (Z)-3-acetylsulfanylprop-2-enoic acid

(Z)-3-acetylsulfanylprop-2-enoic acid (PubChem CID 86746379) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is (Z)-3-acetylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-acetylsulfanylprop-2-enoic acid
PubChem CID86746379
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name(Z)-3-acetylsulfanylprop-2-enoic acid
SMILESCC(=O)S/C=C\C(=O)O
InChIInChI=1S/C5H6O3S/c1-4(6)9-3-2-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-
InChIKeySPXKGLWLPKDRMZ-IHWYPQMZSA-N
XLogP0.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methylsulfanylprop-2-enoic acid
CID 6441475
CID 87073039
CID 87073039
CID 76552400
CID 76552400
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide
CID 167713305
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
acetic acid;but-2-enedioic acid;formic acid
CID 160941999
acetic acid;lanthanum(3+);trichloride
CID 175056624
C2H6MgO3
CID 45051722
acetic acid
CID 158444727
(E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid
CID 107746239

Frequently Asked Questions

What is the IUPAC name of (Z)-3-acetylsulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-acetylsulfanylprop-2-enoic acid (CID 86746379) is (Z)-3-acetylsulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-acetylsulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-acetylsulfanylprop-2-enoic acid is CC(=O)S/C=C\C(=O)O.
What is the InChIKey of (Z)-3-acetylsulfanylprop-2-enoic acid?
The InChIKey is SPXKGLWLPKDRMZ-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H6O3S/c1-4(6)9-3-2-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-.
What are the key properties of (Z)-3-acetylsulfanylprop-2-enoic acid?
(Z)-3-acetylsulfanylprop-2-enoic acid has a molecular weight of 146.17 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-acetylsulfanylprop-2-enoic acid is sourced from PubChem (CID 86746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).