1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene

C16H22O3S — CID 102091369

IUPAC1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene
SMILESCCOC(/C=C/C=C\S(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H22O3S/c1-4-18-16(19-5-2)8-6-7-13-20(17)15-11-9-14(3)10-12-15/h6-13,16H,4-5H2,1-3H3/b8-6+,13-7-
InChIKeyKWXVCYZIQVXHHJ-XYEOXMOKSA-N
MW294.42 g/mol
LogP3.57
Rot. Bonds8

About 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene

1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene (PubChem CID 102091369) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene
PubChem CID102091369
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene
SMILESCCOC(/C=C/C=C\S(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H22O3S/c1-4-18-16(19-5-2)8-6-7-13-20(17)15-11-9-14(3)10-12-15/h6-13,16H,4-5H2,1-3H3/b8-6+,13-7-
InChIKeyKWXVCYZIQVXHHJ-XYEOXMOKSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene
CID 11118430
(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol
CID 101075459
4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
CID 71350229
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
CID 53305982
1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene
CID 57359427
(Z)-3,3-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]prop-1-en-2-amine
CID 10585609
triethyl-[(Z)-3-methyl-4-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-yl]oxysilane
CID 53306489
methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate
CID 102094986
dimethyl-[(E)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]-phenylsilane
CID 138974586
tert-butyl-dimethyl-[(Z)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enoxy]silane
CID 24881766
methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate
CID 11426749

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene?
The IUPAC name of 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene (CID 102091369) is 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene.
What is the SMILES notation for 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene?
The canonical SMILES for 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene is CCOC(/C=C/C=C\S(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene?
The InChIKey is KWXVCYZIQVXHHJ-XYEOXMOKSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-18-16(19-5-2)8-6-7-13-20(17)15-11-9-14(3)10-12-15/h6-13,16H,4-5H2,1-3H3/b8-6+,13-7-.
What are the key properties of 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene?
1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene has a molecular weight of 294.42 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-5,5-diethoxypenta-1,3-dienyl]sulfinyl-4-methylbenzene is sourced from PubChem (CID 102091369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).