2-prop-2-enoylsulfanylbutanedioic acid

C7H8O5S — CID 141440741

IUPAC2-prop-2-enoylsulfanylbutanedioic acid
SMILESC=CC(=O)SC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O5S/c1-2-6(10)13-4(7(11)12)3-5(8)9/h2,4H,1,3H2,(H,8,9)(H,11,12)
InChIKeyCKBIIDAAVDGRTR-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.36
Rot. Bonds5

About 2-prop-2-enoylsulfanylbutanedioic acid

2-prop-2-enoylsulfanylbutanedioic acid (PubChem CID 141440741) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is 2-prop-2-enoylsulfanylbutanedioic acid.

Molecular Properties

Compound Name2-prop-2-enoylsulfanylbutanedioic acid
PubChem CID141440741
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Name2-prop-2-enoylsulfanylbutanedioic acid
SMILESC=CC(=O)SC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O5S/c1-2-6(10)13-4(7(11)12)3-5(8)9/h2,4H,1,3H2,(H,8,9)(H,11,12)
InChIKeyCKBIIDAAVDGRTR-UHFFFAOYSA-N
XLogP0.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-amino-3-prop-2-enoylsulfanylpropanoic acid
CID 135281345
S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate
CID 22899089
2-(1-hydroxyethylsulfanyl)butanedioic acid
CID 174718817
2-penta-1,3-dien-3-ylbutanedioic acid
CID 173235520
2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid
CID 90883718
2-nitrosulfanylbutanedioic acid
CID 175606440
S-pentan-2-yl prop-2-enethioate
CID 155664170
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821
3-methylbutanoic acid;prop-2-enamide
CID 146306740
2-hydroxybutanedioic acid;prop-2-en-1-ol
CID 90283079
2-ethenoxybutanedioic acid
CID 139665249

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoylsulfanylbutanedioic acid?
The IUPAC name of 2-prop-2-enoylsulfanylbutanedioic acid (CID 141440741) is 2-prop-2-enoylsulfanylbutanedioic acid.
What is the SMILES notation for 2-prop-2-enoylsulfanylbutanedioic acid?
The canonical SMILES for 2-prop-2-enoylsulfanylbutanedioic acid is C=CC(=O)SC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-prop-2-enoylsulfanylbutanedioic acid?
The InChIKey is CKBIIDAAVDGRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S/c1-2-6(10)13-4(7(11)12)3-5(8)9/h2,4H,1,3H2,(H,8,9)(H,11,12).
What are the key properties of 2-prop-2-enoylsulfanylbutanedioic acid?
2-prop-2-enoylsulfanylbutanedioic acid has a molecular weight of 204.20 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoylsulfanylbutanedioic acid is sourced from PubChem (CID 141440741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).