1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene

C15H22S — CID 142802425

IUPAC1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene
SMILESC/C=C/CCCCCSc1ccc(C)cc1
InChIInChI=1S/C15H22S/c1-3-4-5-6-7-8-13-16-15-11-9-14(2)10-12-15/h3-4,9-12H,5-8,13H2,1-2H3/b4-3+
InChIKeyWPEWXHMRGXZBHP-ONEGZZNKSA-N
MW234.41 g/mol
LogP5.22
Rot. Bonds7

About 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene

1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene (PubChem CID 142802425) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene
PubChem CID142802425
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene
SMILESC/C=C/CCCCCSc1ccc(C)cc1
InChIInChI=1S/C15H22S/c1-3-4-5-6-7-8-13-16-15-11-9-14(2)10-12-15/h3-4,9-12H,5-8,13H2,1-2H3/b4-3+
InChIKeyWPEWXHMRGXZBHP-ONEGZZNKSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene (CID 142802425) is 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene is C/C=C/CCCCCSc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene?
The InChIKey is WPEWXHMRGXZBHP-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H22S/c1-3-4-5-6-7-8-13-16-15-11-9-14(2)10-12-15/h3-4,9-12H,5-8,13H2,1-2H3/b4-3+.
What are the key properties of 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene?
1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene has a molecular weight of 234.41 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-oct-6-enyl]sulfanylbenzene is sourced from PubChem (CID 142802425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).