(2E)-2-ethenylpenta-2,4-dienethioic S-acid

C7H8OS — CID 142851404

IUPAC(2E)-2-ethenylpenta-2,4-dienethioic S-acid
SMILESC=C/C=C(\C=C)C(=O)S
InChIInChI=1S/C7H8OS/c1-3-5-6(4-2)7(8)9/h3-5H,1-2H2,(H,8,9)/b6-5+
InChIKeyGKZUQNHJMAMOJF-AATRIKPKSA-N
MW140.21 g/mol
LogP1.74
Rot. Bonds3

About (2E)-2-ethenylpenta-2,4-dienethioic S-acid

(2E)-2-ethenylpenta-2,4-dienethioic S-acid (PubChem CID 142851404) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is (2E)-2-ethenylpenta-2,4-dienethioic S-acid.

Molecular Properties

Compound Name(2E)-2-ethenylpenta-2,4-dienethioic S-acid
PubChem CID142851404
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name(2E)-2-ethenylpenta-2,4-dienethioic S-acid
SMILESC=C/C=C(\C=C)C(=O)S
InChIInChI=1S/C7H8OS/c1-3-5-6(4-2)7(8)9/h3-5H,1-2H2,(H,8,9)/b6-5+
InChIKeyGKZUQNHJMAMOJF-AATRIKPKSA-N
XLogP1.74
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-ethenyl-N,N-dimethylpenta-2,4-dienamide
CID 142465051
(5E)-5-ethenylocta-1,5,7-trien-4-one
CID 90463748
2-ethenyl-N,N-diethylpenta-2,4-dienamide
CID 91586528
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
ethane;(2E)-2-ethenyl-N-(2-methylpropyl)penta-2,4-dienamide
CID 143734508
ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 144664030
bis(prop-2-enethioic S-acid);zinc
CID 87206809
prop-2-enoic acid;sulfanol
CID 159751366
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077
ethane;(3E)-hexa-1,3,5-triene-3-thiol
CID 144755251
carbonothioic O,S-acid;prop-2-enoic acid
CID 87149914

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenylpenta-2,4-dienethioic S-acid?
The IUPAC name of (2E)-2-ethenylpenta-2,4-dienethioic S-acid (CID 142851404) is (2E)-2-ethenylpenta-2,4-dienethioic S-acid.
What is the SMILES notation for (2E)-2-ethenylpenta-2,4-dienethioic S-acid?
The canonical SMILES for (2E)-2-ethenylpenta-2,4-dienethioic S-acid is C=C/C=C(\C=C)C(=O)S.
What is the InChIKey of (2E)-2-ethenylpenta-2,4-dienethioic S-acid?
The InChIKey is GKZUQNHJMAMOJF-AATRIKPKSA-N. The full InChI is InChI=1S/C7H8OS/c1-3-5-6(4-2)7(8)9/h3-5H,1-2H2,(H,8,9)/b6-5+.
What are the key properties of (2E)-2-ethenylpenta-2,4-dienethioic S-acid?
(2E)-2-ethenylpenta-2,4-dienethioic S-acid has a molecular weight of 140.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenylpenta-2,4-dienethioic S-acid is sourced from PubChem (CID 142851404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).