(2Z)-2-benzoylpenta-2,4-dienethial

C12H10OS — CID 146179532

IUPAC(2Z)-2-benzoylpenta-2,4-dienethial
SMILESC=C/C=C(\C=S)C(=O)c1ccccc1
InChIInChI=1S/C12H10OS/c1-2-6-11(9-14)12(13)10-7-4-3-5-8-10/h2-9H,1H2/b11-6+
InChIKeyFTQVOKFDVQOWIU-IZZDOVSWSA-N
MW202.28 g/mol
LogP2.98
Rot. Bonds4

About (2Z)-2-benzoylpenta-2,4-dienethial

(2Z)-2-benzoylpenta-2,4-dienethial (PubChem CID 146179532) has the molecular formula C12H10OS and a molecular weight of 202.28 g/mol. Its IUPAC name is (2Z)-2-benzoylpenta-2,4-dienethial.

Molecular Properties

Compound Name(2Z)-2-benzoylpenta-2,4-dienethial
PubChem CID146179532
Molecular FormulaC12H10OS
Molecular Weight202.28 g/mol
Exact Mass202.05
IUPAC Name(2Z)-2-benzoylpenta-2,4-dienethial
SMILESC=C/C=C(\C=S)C(=O)c1ccccc1
InChIInChI=1S/C12H10OS/c1-2-6-11(9-14)12(13)10-7-4-3-5-8-10/h2-9H,1H2/b11-6+
InChIKeyFTQVOKFDVQOWIU-IZZDOVSWSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
2-(dimethylamino)-1-phenylpenta-2,4-dien-1-one
CID 173287666
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(2E,4E,6E,8Z)-2,6-dimethyl-1-phenyl-4-prop-2-enylideneundeca-2,6,8,10-tetraene-1,5-dione
CID 146535524
(2E,4Z)-4-(1-fluoroethenyl)-1-phenylhepta-2,4,6-trien-1-one
CID 145193587
[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate
CID 143295221
methyl (2E)-2-phenylpenta-2,4-dienoate
CID 102389363

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzoylpenta-2,4-dienethial?
The IUPAC name of (2Z)-2-benzoylpenta-2,4-dienethial (CID 146179532) is (2Z)-2-benzoylpenta-2,4-dienethial.
What is the SMILES notation for (2Z)-2-benzoylpenta-2,4-dienethial?
The canonical SMILES for (2Z)-2-benzoylpenta-2,4-dienethial is C=C/C=C(\C=S)C(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-benzoylpenta-2,4-dienethial?
The InChIKey is FTQVOKFDVQOWIU-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H10OS/c1-2-6-11(9-14)12(13)10-7-4-3-5-8-10/h2-9H,1H2/b11-6+.
What are the key properties of (2Z)-2-benzoylpenta-2,4-dienethial?
(2Z)-2-benzoylpenta-2,4-dienethial has a molecular weight of 202.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzoylpenta-2,4-dienethial is sourced from PubChem (CID 146179532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).