[(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene

C17H20S — CID 173468385

IUPAC[(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene
SMILESC=C/C=C\C/C(C=C)=C\C(C)Sc1ccccc1
InChIInChI=1S/C17H20S/c1-4-6-8-11-16(5-2)14-15(3)18-17-12-9-7-10-13-17/h4-10,12-15H,1-2,11H2,3H3/b8-6-,16-14-
InChIKeyKCLXAJHCGWOODB-CIINBXFRSA-N
MW256.41 g/mol
LogP5.41
Rot. Bonds7

About [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene

[(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene (PubChem CID 173468385) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene
PubChem CID173468385
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name[(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene
SMILESC=C/C=C\C/C(C=C)=C\C(C)Sc1ccccc1
InChIInChI=1S/C17H20S/c1-4-6-8-11-16(5-2)14-15(3)18-17-12-9-7-10-13-17/h4-10,12-15H,1-2,11H2,3H3/b8-6-,16-14-
InChIKeyKCLXAJHCGWOODB-CIINBXFRSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene?
The IUPAC name of [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene (CID 173468385) is [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene.
What is the SMILES notation for [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene?
The canonical SMILES for [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene is C=C/C=C\C/C(C=C)=C\C(C)Sc1ccccc1.
What is the InChIKey of [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene?
The InChIKey is KCLXAJHCGWOODB-CIINBXFRSA-N. The full InChI is InChI=1S/C17H20S/c1-4-6-8-11-16(5-2)14-15(3)18-17-12-9-7-10-13-17/h4-10,12-15H,1-2,11H2,3H3/b8-6-,16-14-.
What are the key properties of [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene?
[(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene has a molecular weight of 256.41 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,6Z)-4-ethenylnona-3,6,8-trien-2-yl]sulfanylbenzene is sourced from PubChem (CID 173468385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).