1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

C16H16S2 — CID 12652959

IUPAC1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCSc1ccc(/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H16S2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+
InChIKeyODEOIGOHHZFVHV-ONEGZZNKSA-N
MW272.44 g/mol
LogP5.30
Rot. Bonds4

About 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (PubChem CID 12652959) has the molecular formula C16H16S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
PubChem CID12652959
Molecular FormulaC16H16S2
Molecular Weight272.44 g/mol
Exact Mass272.07
IUPAC Name1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCSc1ccc(/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H16S2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+
InChIKeyODEOIGOHHZFVHV-ONEGZZNKSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The IUPAC name of 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (CID 12652959) is 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The canonical SMILES for 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is CSc1ccc(/C=C/c2ccc(SC)cc2)cc1.
What is the InChIKey of 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The InChIKey is ODEOIGOHHZFVHV-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16S2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+.
What are the key properties of 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene has a molecular weight of 272.44 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is sourced from PubChem (CID 12652959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).