[(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene

C17H16OS — CID 13331795

IUPAC[(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene
SMILESCO/C(=C\C=C\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H16OS/c1-18-17(19-16-12-6-3-7-13-16)14-8-11-15-9-4-2-5-10-15/h2-14H,1H3/b11-8+,17-14+
InChIKeyMXWGUPKOUBYDSL-LDRANXPESA-N
MW268.38 g/mol
LogP4.98
Rot. Bonds5

About [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene

[(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene (PubChem CID 13331795) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene
PubChem CID13331795
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name[(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene
SMILESCO/C(=C\C=C\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H16OS/c1-18-17(19-16-12-6-3-7-13-16)14-8-11-15-9-4-2-5-10-15/h2-14H,1H3/b11-8+,17-14+
InChIKeyMXWGUPKOUBYDSL-LDRANXPESA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 3594215
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CID 10641442
[(E)-2-phenylsulfanyl-but-1-enyl]-benzene
CID 5808548
1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]sulfanylbenzene
CID 5892855
[(Z)-2-phenylsulfanyl-hex-1-enyl]-benzene
CID 5905585
[(E)-1-phenylprop-1-enyl]sulfanylbenzene
CID 5913128
[(E)-1-phenylpent-1-enyl]sulfanylbenzene
CID 5935922
[(E)-1-phenylhex-1-en-2-yl]sulfanylbenzene
CID 6373957
[(E)-2-phenylsulfanyl-prop-1-enyl]-benzene
CID 6381800
1-Methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene
CID 10354874
1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene
CID 10632742

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene?
The IUPAC name of [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene (CID 13331795) is [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene.
What is the SMILES notation for [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene?
The canonical SMILES for [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene is CO/C(=C\C=C\c1ccccc1)Sc1ccccc1.
What is the InChIKey of [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene?
The InChIKey is MXWGUPKOUBYDSL-LDRANXPESA-N. The full InChI is InChI=1S/C17H16OS/c1-18-17(19-16-12-6-3-7-13-16)14-8-11-15-9-4-2-5-10-15/h2-14H,1H3/b11-8+,17-14+.
What are the key properties of [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene?
[(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene has a molecular weight of 268.38 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene is sourced from PubChem (CID 13331795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).