4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid

C7H8O4S — CID 142739645

IUPAC4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid
SMILESC=CC(=O)OC(=S)CCC(=O)O
InChIInChI=1S/C7H8O4S/c1-2-6(10)11-7(12)4-3-5(8)9/h2H,1,3-4H2,(H,8,9)
InChIKeyHNMBTUQVKPBACV-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.91
Rot. Bonds4

About 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid

4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid (PubChem CID 142739645) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid
PubChem CID142739645
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid
SMILESC=CC(=O)OC(=S)CCC(=O)O
InChIInChI=1S/C7H8O4S/c1-2-6(10)11-7(12)4-3-5(8)9/h2H,1,3-4H2,(H,8,9)
InChIKeyHNMBTUQVKPBACV-UHFFFAOYSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
4-[(Z)-4-oxo-4-prop-2-enoyloxybut-2-enoyl]oxybutanoic acid
CID 151545085
diprop-2-enoyl pentanedioate
CID 54164041
4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid
CID 141140813
1,2,2-trihydroxyethenyl prop-2-enoate
CID 140527484
acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
CID 139728665
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
butanedioic acid;ethene
CID 87532899
potassium;hydride;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803239
4-oxo-4-(3-oxopent-4-enoyloxy)butanoic acid
CID 174954894
ethane;ethene;(Z)-4-ethenylhex-4-enoic acid
CID 177225786

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid?
The IUPAC name of 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid (CID 142739645) is 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid.
What is the SMILES notation for 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid?
The canonical SMILES for 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid is C=CC(=O)OC(=S)CCC(=O)O.
What is the InChIKey of 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid?
The InChIKey is HNMBTUQVKPBACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-2-6(10)11-7(12)4-3-5(8)9/h2H,1,3-4H2,(H,8,9).
What are the key properties of 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid?
4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid has a molecular weight of 188.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid is sourced from PubChem (CID 142739645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).