2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde

C19H16O3S — CID 102280672

IUPAC2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde
SMILESCc1ccc(S(=O)/C=C\C(C=O)=C/c2ccccc2C=O)cc1
InChIInChI=1S/C19H16O3S/c1-15-6-8-19(9-7-15)23(22)11-10-16(13-20)12-17-4-2-3-5-18(17)14-21/h2-14H,1H3/b11-10-,16-12+
InChIKeyFHGDTCFPCLMARU-JNCCTMNUSA-N
MW324.40 g/mol
LogP3.71
Rot. Bonds6

About 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde

2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde (PubChem CID 102280672) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde.

Molecular Properties

Compound Name2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde
PubChem CID102280672
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde
SMILESCc1ccc(S(=O)/C=C\C(C=O)=C/c2ccccc2C=O)cc1
InChIInChI=1S/C19H16O3S/c1-15-6-8-19(9-7-15)23(22)11-10-16(13-20)12-17-4-2-3-5-18(17)14-21/h2-14H,1H3/b11-10-,16-12+
InChIKeyFHGDTCFPCLMARU-JNCCTMNUSA-N
XLogP3.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde
CID 102280664
4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
CID 71350229
(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
CID 53305982
dimethyl-[(E)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]-phenylsilane
CID 138974586
(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol
CID 101075459
2-[hydroxy-bis(4-methylphenyl)methyl]benzaldehyde
CID 88982284
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
(4-methylphenyl)sulfinylmethylidene-triphenyl-λ5-phosphane
CID 15372235
1-[2-(benzenesulfinyl)ethenyl]-2-methylbenzene
CID 819537
(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-en-1-ol
CID 11301041
methyl (E)-3-(benzenesulfinyl)prop-2-enoate
CID 11095882
(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
CID 124655675

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde?
The IUPAC name of 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde (CID 102280672) is 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde.
What is the SMILES notation for 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde?
The canonical SMILES for 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde is Cc1ccc(S(=O)/C=C\C(C=O)=C/c2ccccc2C=O)cc1.
What is the InChIKey of 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde?
The InChIKey is FHGDTCFPCLMARU-JNCCTMNUSA-N. The full InChI is InChI=1S/C19H16O3S/c1-15-6-8-19(9-7-15)23(22)11-10-16(13-20)12-17-4-2-3-5-18(17)14-21/h2-14H,1H3/b11-10-,16-12+.
What are the key properties of 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde?
2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde has a molecular weight of 324.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z)-2-formyl-4-(4-methylphenyl)sulfinylbuta-1,3-dienyl]benzaldehyde is sourced from PubChem (CID 102280672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).