2-prop-2-enoyl-2-sulfanylbutanedioic acid

C7H8O5S — CID 162080769

IUPAC2-prop-2-enoyl-2-sulfanylbutanedioic acid
SMILESC=CC(=O)C(S)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O5S/c1-2-4(8)7(13,6(11)12)3-5(9)10/h2,13H,1,3H2,(H,9,10)(H,11,12)
InChIKeyZCHSJFKCKMVVNC-UHFFFAOYSA-N
MW204.20 g/mol
LogP-0.03
Rot. Bonds5

About 2-prop-2-enoyl-2-sulfanylbutanedioic acid

2-prop-2-enoyl-2-sulfanylbutanedioic acid (PubChem CID 162080769) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is 2-prop-2-enoyl-2-sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-prop-2-enoyl-2-sulfanylbutanedioic acid
PubChem CID162080769
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Name2-prop-2-enoyl-2-sulfanylbutanedioic acid
SMILESC=CC(=O)C(S)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O5S/c1-2-4(8)7(13,6(11)12)3-5(9)10/h2,13H,1,3H2,(H,9,10)(H,11,12)
InChIKeyZCHSJFKCKMVVNC-UHFFFAOYSA-N
XLogP-0.03
TPSA91.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid
CID 91574857
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
5,5-bis(sulfanyl)oct-7-enoic acid
CID 174828773
2-hydroxy-2-(prop-2-enoylamino)butanedioic acid
CID 135376511
3,3-bis(sulfanyl)heptanoic acid
CID 175423942
1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one
CID 162215109
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
2-propan-2-yl-2-prop-2-enoyloctadecanoic acid
CID 142714216
3-amino-3-ethenylhexanedioic acid
CID 57308647
2-hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium
CID 20539754
2-ethoxy-2-methyl-3-oxopent-4-enoic acid
CID 174884314
16-methyl-2,2-di(prop-2-enoyl)heptadecanoic acid
CID 87576273

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyl-2-sulfanylbutanedioic acid?
The IUPAC name of 2-prop-2-enoyl-2-sulfanylbutanedioic acid (CID 162080769) is 2-prop-2-enoyl-2-sulfanylbutanedioic acid.
What is the SMILES notation for 2-prop-2-enoyl-2-sulfanylbutanedioic acid?
The canonical SMILES for 2-prop-2-enoyl-2-sulfanylbutanedioic acid is C=CC(=O)C(S)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-prop-2-enoyl-2-sulfanylbutanedioic acid?
The InChIKey is ZCHSJFKCKMVVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S/c1-2-4(8)7(13,6(11)12)3-5(9)10/h2,13H,1,3H2,(H,9,10)(H,11,12).
What are the key properties of 2-prop-2-enoyl-2-sulfanylbutanedioic acid?
2-prop-2-enoyl-2-sulfanylbutanedioic acid has a molecular weight of 204.20 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyl-2-sulfanylbutanedioic acid is sourced from PubChem (CID 162080769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).