(2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene

C13H23ClS — CID 88547644

IUPAC(2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene
SMILESCCCSC/C(C)=C/CC/C(C)=C/CCl
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/b12-8+,13-7+
InChIKeyORPHBNHOAHQBPE-SWZPTJTJSA-N
MW246.85 g/mol
LogP5.04
Rot. Bonds8

About (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene

(2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene (PubChem CID 88547644) has the molecular formula C13H23ClS and a molecular weight of 246.85 g/mol. Its IUPAC name is (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene.

Molecular Properties

Compound Name(2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene
PubChem CID88547644
Molecular FormulaC13H23ClS
Molecular Weight246.85 g/mol
Exact Mass246.12
IUPAC Name(2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene
SMILESCCCSC/C(C)=C/CC/C(C)=C/CCl
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/b12-8+,13-7+
InChIKeyORPHBNHOAHQBPE-SWZPTJTJSA-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 (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene?
The IUPAC name of (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene (CID 88547644) is (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene.
What is the SMILES notation for (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene?
The canonical SMILES for (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene is CCCSC/C(C)=C/CC/C(C)=C/CCl.
What is the InChIKey of (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene?
The InChIKey is ORPHBNHOAHQBPE-SWZPTJTJSA-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/b12-8+,13-7+.
What are the key properties of (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene?
(2E,6E)-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 (2E,6E)-8-chloro-2,6-dimethyl-1-propylsulfanylocta-2,6-diene is sourced from PubChem (CID 88547644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).