8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

C10H8ClF13S — CID 86104871

IUPAC8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCCCl
InChIInChI=1S/C10H8ClF13S/c11-2-4-25-3-1-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1-4H2
InChIKeyJKCDWIFCKUZZAJ-UHFFFAOYSA-N
MW442.67 g/mol
LogP6.09
Rot. Bonds9

About 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (PubChem CID 86104871) has the molecular formula C10H8ClF13S and a molecular weight of 442.67 g/mol. Its IUPAC name is 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.

Molecular Properties

Compound Name8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
PubChem CID86104871
Molecular FormulaC10H8ClF13S
Molecular Weight442.67 g/mol
Exact Mass441.98
IUPAC Name8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCCCl
InChIInChI=1S/C10H8ClF13S/c11-2-4-25-3-1-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1-4H2
InChIKeyJKCDWIFCKUZZAJ-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 56.09
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The IUPAC name of 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (CID 86104871) is 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.
What is the SMILES notation for 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The canonical SMILES for 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCCCl.
What is the InChIKey of 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The InChIKey is JKCDWIFCKUZZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF13S/c11-2-4-25-3-1-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1-4H2.
What are the key properties of 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane has a molecular weight of 442.67 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is sourced from PubChem (CID 86104871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).