2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal

C18H16O2S — CID 102402503

IUPAC2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal
SMILESC=C=CC(C=O)(Sc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C18H16O2S/c1-3-13-18(14-19,21-17-7-5-4-6-8-17)15-9-11-16(20-2)12-10-15/h4-14H,1H2,2H3
InChIKeyIHYQLLCZPABUEK-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.22
Rot. Bonds6

About 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal

2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal (PubChem CID 102402503) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal
PubChem CID102402503
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal
SMILESC=C=CC(C=O)(Sc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C18H16O2S/c1-3-13-18(14-19,21-17-7-5-4-6-8-17)15-9-11-16(20-2)12-10-15/h4-14H,1H2,2H3
InChIKeyIHYQLLCZPABUEK-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
1-(4-Methoxyphenyl)-2-((3-methoxyphenyl)thio) ethanone
CID 10108176
4-Methoxy-alpha-methylbenzeneacetaldehyde
CID 221169
2-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]acetic acid
CID 24944977
5-(4-Methoxyphenyl)thiophene-2-carbaldehyde
CID 2797800
3-(4-Methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11727777
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221
S-phenyl 4-methoxybenzothioate
CID 584686
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
2-Propanone, 1,1-bis(4-methoxyphenyl)-
CID 3063716
2-[(3-Methoxyphenyl)sulfanyl]benzaldehyde
CID 14740128
(R)-5-(4-methoxyphenyl)-3-(4-(methylthio)phenyl)cyclohex-2-enone
CID 42628085

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal?
The IUPAC name of 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal (CID 102402503) is 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal?
The canonical SMILES for 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal is C=C=CC(C=O)(Sc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal?
The InChIKey is IHYQLLCZPABUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-3-13-18(14-19,21-17-7-5-4-6-8-17)15-9-11-16(20-2)12-10-15/h4-14H,1H2,2H3.
What are the key properties of 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal?
2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal has a molecular weight of 296.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-phenylsulfanylpenta-3,4-dienal is sourced from PubChem (CID 102402503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).