2-chloro-1,1-bis(ethylsulfanyl)hexane

C10H21ClS2 — CID 11806771

IUPAC2-chloro-1,1-bis(ethylsulfanyl)hexane
SMILESCCCCC(Cl)C(SCC)SCC
InChIInChI=1S/C10H21ClS2/c1-4-7-8-9(11)10(12-5-2)13-6-3/h9-10H,4-8H2,1-3H3
InChIKeyKASPIJFQLUZVJB-UHFFFAOYSA-N
MW240.86 g/mol
LogP4.62
Rot. Bonds8

About 2-chloro-1,1-bis(ethylsulfanyl)hexane

2-chloro-1,1-bis(ethylsulfanyl)hexane (PubChem CID 11806771) has the molecular formula C10H21ClS2 and a molecular weight of 240.86 g/mol. Its IUPAC name is 2-chloro-1,1-bis(ethylsulfanyl)hexane.

Molecular Properties

Compound Name2-chloro-1,1-bis(ethylsulfanyl)hexane
PubChem CID11806771
Molecular FormulaC10H21ClS2
Molecular Weight240.86 g/mol
Exact Mass240.08
IUPAC Name2-chloro-1,1-bis(ethylsulfanyl)hexane
SMILESCCCCC(Cl)C(SCC)SCC
InChIInChI=1S/C10H21ClS2/c1-4-7-8-9(11)10(12-5-2)13-6-3/h9-10H,4-8H2,1-3H3
InChIKeyKASPIJFQLUZVJB-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.86
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1-bis(ethylsulfanyl)hexane?
The IUPAC name of 2-chloro-1,1-bis(ethylsulfanyl)hexane (CID 11806771) is 2-chloro-1,1-bis(ethylsulfanyl)hexane.
What is the SMILES notation for 2-chloro-1,1-bis(ethylsulfanyl)hexane?
The canonical SMILES for 2-chloro-1,1-bis(ethylsulfanyl)hexane is CCCCC(Cl)C(SCC)SCC.
What is the InChIKey of 2-chloro-1,1-bis(ethylsulfanyl)hexane?
The InChIKey is KASPIJFQLUZVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClS2/c1-4-7-8-9(11)10(12-5-2)13-6-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-chloro-1,1-bis(ethylsulfanyl)hexane?
2-chloro-1,1-bis(ethylsulfanyl)hexane has a molecular weight of 240.86 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1-bis(ethylsulfanyl)hexane is sourced from PubChem (CID 11806771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).