8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene

C13H23ClS — CID 123454100

IUPAC8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene
SMILESCCCSCC(C)=CCCC(C)=CCCl
InChIInChI=1S/C13H23ClS/c1-4-10-15-11-13(3)7-5-6-12(2)8-9-14/h7-8H,4-6,9-11H2,1-3H3
InChIKeyORPHBNHOAHQBPE-UHFFFAOYSA-N
MW246.85 g/mol
LogP5.04
Rot. Bonds8

About 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene

8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene (PubChem CID 123454100) has the molecular formula C13H23ClS and a molecular weight of 246.85 g/mol. Its IUPAC name is 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene.

Molecular Properties

Compound Name8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene
PubChem CID123454100
Molecular FormulaC13H23ClS
Molecular Weight246.85 g/mol
Exact Mass246.12
IUPAC Name8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene
SMILESCCCSCC(C)=CCCC(C)=CCCl
InChIInChI=1S/C13H23ClS/c1-4-10-15-11-13(3)7-5-6-12(2)8-9-14/h7-8H,4-6,9-11H2,1-3H3
InChIKeyORPHBNHOAHQBPE-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.85
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene?
The IUPAC name of 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene (CID 123454100) is 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene.
What is the SMILES notation for 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene?
The canonical SMILES for 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene is CCCSCC(C)=CCCC(C)=CCCl.
What is the InChIKey of 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene?
The InChIKey is ORPHBNHOAHQBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClS/c1-4-10-15-11-13(3)7-5-6-12(2)8-9-14/h7-8H,4-6,9-11H2,1-3H3.
What are the key properties of 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene?
8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene has a molecular weight of 246.85 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene is sourced from PubChem (CID 123454100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).