2-chloro-1-(2-chlorohexylsulfanyl)hexane

C12H24Cl2S — CID 11300230

IUPAC2-chloro-1-(2-chlorohexylsulfanyl)hexane
SMILESCCCCC(Cl)CSCC(Cl)CCCC
InChIInChI=1S/C12H24Cl2S/c1-3-5-7-11(13)9-15-10-12(14)8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyIUULGOWPDJESMG-UHFFFAOYSA-N
MW271.30 g/mol
LogP5.31
Rot. Bonds10

About 2-chloro-1-(2-chlorohexylsulfanyl)hexane

2-chloro-1-(2-chlorohexylsulfanyl)hexane (PubChem CID 11300230) has the molecular formula C12H24Cl2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-chloro-1-(2-chlorohexylsulfanyl)hexane.

Molecular Properties

Compound Name2-chloro-1-(2-chlorohexylsulfanyl)hexane
PubChem CID11300230
Molecular FormulaC12H24Cl2S
Molecular Weight271.30 g/mol
Exact Mass270.10
IUPAC Name2-chloro-1-(2-chlorohexylsulfanyl)hexane
SMILESCCCCC(Cl)CSCC(Cl)CCCC
InChIInChI=1S/C12H24Cl2S/c1-3-5-7-11(13)9-15-10-12(14)8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyIUULGOWPDJESMG-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.30
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-chlorohexylsulfanyl)hexane?
The IUPAC name of 2-chloro-1-(2-chlorohexylsulfanyl)hexane (CID 11300230) is 2-chloro-1-(2-chlorohexylsulfanyl)hexane.
What is the SMILES notation for 2-chloro-1-(2-chlorohexylsulfanyl)hexane?
The canonical SMILES for 2-chloro-1-(2-chlorohexylsulfanyl)hexane is CCCCC(Cl)CSCC(Cl)CCCC.
What is the InChIKey of 2-chloro-1-(2-chlorohexylsulfanyl)hexane?
The InChIKey is IUULGOWPDJESMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Cl2S/c1-3-5-7-11(13)9-15-10-12(14)8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-chloro-1-(2-chlorohexylsulfanyl)hexane?
2-chloro-1-(2-chlorohexylsulfanyl)hexane has a molecular weight of 271.30 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chlorohexylsulfanyl)hexane is sourced from PubChem (CID 11300230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).