(2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid

C6H6O4S — CID 130278676

IUPAC(2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid
SMILESO=C(O)/C=C/C=C(\S)C(=O)O
InChIInChI=1S/C6H6O4S/c7-5(8)3-1-2-4(11)6(9)10/h1-3,11H,(H,7,8)(H,9,10)/b3-1+,4-2-
InChIKeyYHBGIBFMEXUMQC-TZFCGSKZSA-N
MW174.18 g/mol
LogP0.53
Rot. Bonds3

About (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid

(2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid (PubChem CID 130278676) has the molecular formula C6H6O4S and a molecular weight of 174.18 g/mol. Its IUPAC name is (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid.

Molecular Properties

Compound Name(2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid
PubChem CID130278676
Molecular FormulaC6H6O4S
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Name(2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid
SMILESO=C(O)/C=C/C=C(\S)C(=O)O
InChIInChI=1S/C6H6O4S/c7-5(8)3-1-2-4(11)6(9)10/h1-3,11H,(H,7,8)(H,9,10)/b3-1+,4-2-
InChIKeyYHBGIBFMEXUMQC-TZFCGSKZSA-N
XLogP0.53
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
(E)-2-sulfanylbut-2-enedioic acid
CID 6441795
5-phenyl-2-sulfanylpenta-2,4-dienoic acid
CID 965917
(2E,4E,6E,8E,10E,12E)-14-oxotetradeca-2,4,6,8,10,12-hexaenoic acid
CID 10036819
(2Z,4E)-6-oxohexa-2,4-dienoic acid
CID 89003386
6-oxohepta-2,4-dienedioic acid
CID 54423435
(Z)-but-2-enedioic acid;oxalic acid
CID 87375640
(E)-but-2-enedioic acid;oxalic acid
CID 159788115
sodium;(Z)-but-2-enedioic acid;hydride;lanthanum
CID 174878095
heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride
CID 174434275
(Z)-3-amino-2-sulfanylprop-2-enoic acid
CID 118588031

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid?
The IUPAC name of (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid (CID 130278676) is (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid.
What is the SMILES notation for (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid?
The canonical SMILES for (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid is O=C(O)/C=C/C=C(\S)C(=O)O.
What is the InChIKey of (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid?
The InChIKey is YHBGIBFMEXUMQC-TZFCGSKZSA-N. The full InChI is InChI=1S/C6H6O4S/c7-5(8)3-1-2-4(11)6(9)10/h1-3,11H,(H,7,8)(H,9,10)/b3-1+,4-2-.
What are the key properties of (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid?
(2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid has a molecular weight of 174.18 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-sulfanylhexa-2,4-dienedioic acid is sourced from PubChem (CID 130278676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).