1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene

C18H18S — CID 59296819

IUPAC1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(/C=C/C(C)=C/c2ccccc2)cc1
InChIInChI=1S/C18H18S/c1-15(14-17-6-4-3-5-7-17)8-9-16-10-12-18(19-2)13-11-16/h3-14H,1-2H3/b9-8+,15-14+
InChIKeyWKPBDRVJCDFRGV-IDRAWEHWSA-N
MW266.41 g/mol
LogP5.53
Rot. Bonds4

About 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene

1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene (PubChem CID 59296819) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene
PubChem CID59296819
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Name1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(/C=C/C(C)=C/c2ccccc2)cc1
InChIInChI=1S/C18H18S/c1-15(14-17-6-4-3-5-7-17)8-9-16-10-12-18(19-2)13-11-16/h3-14H,1-2H3/b9-8+,15-14+
InChIKeyWKPBDRVJCDFRGV-IDRAWEHWSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
1,2-bis[(1Z,3E)-3-methyl-4-phenylbuta-1,3-dienyl]benzene
CID 56654558
1,2-bis[(1E,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]benzene
CID 56654891
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959
(1Z,3Z)-N,2-dimethyl-4-phenylbuta-1,3-dien-1-amine
CID 166740915
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenol
CID 143844914
1-(2-benzyl-3-phenylprop-1-enyl)-4-methylsulfanylbenzene
CID 141388194
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
1-(2,2-difluoroethenyl)-4-methylsulfanylbenzene
CID 102110854
hydrogen peroxide;methylsulfanylbenzene
CID 87661079

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene (CID 59296819) is 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene is CSc1ccc(/C=C/C(C)=C/c2ccccc2)cc1.
What is the InChIKey of 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene?
The InChIKey is WKPBDRVJCDFRGV-IDRAWEHWSA-N. The full InChI is InChI=1S/C18H18S/c1-15(14-17-6-4-3-5-7-17)8-9-16-10-12-18(19-2)13-11-16/h3-14H,1-2H3/b9-8+,15-14+.
What are the key properties of 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene?
1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene has a molecular weight of 266.41 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 59296819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).