1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane

C12H22Cl4S — CID 53446978

IUPAC1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane
SMILESClCCC(Cl)CCCSCCCC(Cl)CCCl
InChIInChI=1S/C12H22Cl4S/c13-7-5-11(15)3-1-9-17-10-2-4-12(16)6-8-14/h11-12H,1-10H2
InChIKeyXHJQMWYAZHKLIX-UHFFFAOYSA-N
MW340.19 g/mol
LogP5.75
Rot. Bonds12

About 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane

1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane (PubChem CID 53446978) has the molecular formula C12H22Cl4S and a molecular weight of 340.19 g/mol. Its IUPAC name is 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane.

Molecular Properties

Compound Name1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane
PubChem CID53446978
Molecular FormulaC12H22Cl4S
Molecular Weight340.19 g/mol
Exact Mass338.02
IUPAC Name1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane
SMILESClCCC(Cl)CCCSCCCC(Cl)CCCl
InChIInChI=1S/C12H22Cl4S/c13-7-5-11(15)3-1-9-17-10-2-4-12(16)6-8-14/h11-12H,1-10H2
InChIKeyXHJQMWYAZHKLIX-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.19
LogP ≤ 55.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane?
The IUPAC name of 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane (CID 53446978) is 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane.
What is the SMILES notation for 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane?
The canonical SMILES for 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane is ClCCC(Cl)CCCSCCCC(Cl)CCCl.
What is the InChIKey of 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane?
The InChIKey is XHJQMWYAZHKLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl4S/c13-7-5-11(15)3-1-9-17-10-2-4-12(16)6-8-14/h11-12H,1-10H2.
What are the key properties of 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane?
1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane has a molecular weight of 340.19 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-6-(4,6-dichlorohexylsulfanyl)hexane is sourced from PubChem (CID 53446978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).