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

C14H19ClS — CID 70956853

IUPAC1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene
SMILESC/C=C/CCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClS/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h2-3,8-11H,4-7,12H2,1H3/b3-2+
InChIKeyOGIYGDYUJXNNAF-NSCUHMNNSA-N
MW254.83 g/mol
LogP5.57
Rot. Bonds7

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

1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene (PubChem CID 70956853) has the molecular formula C14H19ClS and a molecular weight of 254.83 g/mol. Its IUPAC name is 1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene
PubChem CID70956853
Molecular FormulaC14H19ClS
Molecular Weight254.83 g/mol
Exact Mass254.09
IUPAC Name1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene
SMILESC/C=C/CCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClS/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h2-3,8-11H,4-7,12H2,1H3/b3-2+
InChIKeyOGIYGDYUJXNNAF-NSCUHMNNSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.83
LogP ≤ 55.57
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-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene (CID 70956853) is 1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene is C/C=C/CCCCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene?
The InChIKey is OGIYGDYUJXNNAF-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H19ClS/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h2-3,8-11H,4-7,12H2,1H3/b3-2+.
What are the key properties of 1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene?
1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene has a molecular weight of 254.83 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-oct-6-enyl]sulfanylbenzene is sourced from PubChem (CID 70956853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).