(E)-2-sulfanylbut-2-enedioic acid

C4H4O4S — CID 6441795

IUPAC(E)-2-sulfanylbut-2-enedioic acid
SMILESO=C(O)/C=C(/S)C(=O)O
InChIInChI=1S/C4H4O4S/c5-3(6)1-2(9)4(7)8/h1,9H,(H,5,6)(H,7,8)/b2-1+
InChIKeyKAMGTHFZBTWRHC-OWOJBTEDSA-N
MW148.14 g/mol
LogP-0.03
Rot. Bonds2

About (E)-2-sulfanylbut-2-enedioic acid

(E)-2-sulfanylbut-2-enedioic acid (PubChem CID 6441795) has the molecular formula C4H4O4S and a molecular weight of 148.14 g/mol. Its IUPAC name is (E)-2-sulfanylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-sulfanylbut-2-enedioic acid
PubChem CID6441795
Molecular FormulaC4H4O4S
Molecular Weight148.14 g/mol
Exact Mass147.98
IUPAC Name(E)-2-sulfanylbut-2-enedioic acid
SMILESO=C(O)/C=C(/S)C(=O)O
InChIInChI=1S/C4H4O4S/c5-3(6)1-2(9)4(7)8/h1,9H,(H,5,6)(H,7,8)/b2-1+
InChIKeyKAMGTHFZBTWRHC-OWOJBTEDSA-N
XLogP-0.03
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-amino-3-sulfanylprop-2-enoic acid
CID 143228995
(Z)-3-amino-2-sulfanylprop-2-enoic acid
CID 118588031
(2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid
CID 130278676
prop-2-enoic acid;sulfanol
CID 159751366
carbonothioic O,S-acid
CID 173160462
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
carbonothioic O,S-acid;prop-2-enoic acid
CID 87149914
2-ethenylbut-2-enedioic acid
CID 54086749
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
2-(sulfomethyl)but-2-enedioic acid
CID 57117469
2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
CID 73457546
(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
CID 5396334

Frequently Asked Questions

What is the IUPAC name of (E)-2-sulfanylbut-2-enedioic acid?
The IUPAC name of (E)-2-sulfanylbut-2-enedioic acid (CID 6441795) is (E)-2-sulfanylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-sulfanylbut-2-enedioic acid?
The canonical SMILES for (E)-2-sulfanylbut-2-enedioic acid is O=C(O)/C=C(/S)C(=O)O.
What is the InChIKey of (E)-2-sulfanylbut-2-enedioic acid?
The InChIKey is KAMGTHFZBTWRHC-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H4O4S/c5-3(6)1-2(9)4(7)8/h1,9H,(H,5,6)(H,7,8)/b2-1+.
What are the key properties of (E)-2-sulfanylbut-2-enedioic acid?
(E)-2-sulfanylbut-2-enedioic acid has a molecular weight of 148.14 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-sulfanylbut-2-enedioic acid is sourced from PubChem (CID 6441795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).