2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde

C19H16O3S — CID 102280664

IUPAC2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde
SMILESCc1ccc(S(=O)/C=C\C(=C/C=O)c2ccccc2C=O)cc1
InChIInChI=1S/C19H16O3S/c1-15-6-8-18(9-7-15)23(22)13-11-16(10-12-20)19-5-3-2-4-17(19)14-21/h2-14H,1H3/b13-11-,16-10+
InChIKeyNITSHXYKBORXOO-INBGBAMISA-N
MW324.40 g/mol
LogP3.71
Rot. Bonds6

About 2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde

2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde (PubChem CID 102280664) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde
PubChem CID102280664
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde
SMILESCc1ccc(S(=O)/C=C\C(=C/C=O)c2ccccc2C=O)cc1
InChIInChI=1S/C19H16O3S/c1-15-6-8-18(9-7-15)23(22)13-11-16(10-12-20)19-5-3-2-4-17(19)14-21/h2-14H,1H3/b13-11-,16-10+
InChIKeyNITSHXYKBORXOO-INBGBAMISA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde?
The IUPAC name of 2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde (CID 102280664) is 2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde.
What is the SMILES notation for 2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde?
The canonical SMILES for 2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde is Cc1ccc(S(=O)/C=C\C(=C/C=O)c2ccccc2C=O)cc1.
What is the InChIKey of 2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde?
The InChIKey is NITSHXYKBORXOO-INBGBAMISA-N. The full InChI is InChI=1S/C19H16O3S/c1-15-6-8-18(9-7-15)23(22)13-11-16(10-12-20)19-5-3-2-4-17(19)14-21/h2-14H,1H3/b13-11-,16-10+.
What are the key properties of 2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde?
2-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]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-[(1Z,3E)-1-(4-methylphenyl)sulfinyl-5-oxopenta-1,3-dien-3-yl]benzaldehyde is sourced from PubChem (CID 102280664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).