1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

C8H4ClF13S — CID 11362001

IUPAC1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SCCCl
InChIInChI=1S/C8H4ClF13S/c9-1-2-23-8(21,22)6(16,17)4(12,13)3(10,11)5(14,15)7(18,19)20/h1-2H2
InChIKeyNRIXEAPPEWUGHV-UHFFFAOYSA-N
MW414.61 g/mol
LogP5.65
Rot. Bonds7

About 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (PubChem CID 11362001) has the molecular formula C8H4ClF13S and a molecular weight of 414.61 g/mol. Its IUPAC name is 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.

Molecular Properties

Compound Name1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
PubChem CID11362001
Molecular FormulaC8H4ClF13S
Molecular Weight414.61 g/mol
Exact Mass413.95
IUPAC Name1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SCCCl
InChIInChI=1S/C8H4ClF13S/c9-1-2-23-8(21,22)6(16,17)4(12,13)3(10,11)5(14,15)7(18,19)20/h1-2H2
InChIKeyNRIXEAPPEWUGHV-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The IUPAC name of 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (CID 11362001) is 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.
What is the SMILES notation for 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The canonical SMILES for 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SCCCl.
What is the InChIKey of 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The InChIKey is NRIXEAPPEWUGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF13S/c9-1-2-23-8(21,22)6(16,17)4(12,13)3(10,11)5(14,15)7(18,19)20/h1-2H2.
What are the key properties of 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane has a molecular weight of 414.61 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is sourced from PubChem (CID 11362001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).