2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium

C8H12ClF6S2+ — CID 132820623

IUPAC2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium
SMILESFC(F)(F)CCS[S+](CCCl)CCC(F)(F)F
InChIInChI=1S/C8H12ClF6S2/c9-3-6-17(5-2-8(13,14)15)16-4-1-7(10,11)12/h1-6H2/q+1
InChIKeyNHLQKKISPZOQCE-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.40
Rot. Bonds7

About 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium

2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium (PubChem CID 132820623) has the molecular formula C8H12ClF6S2+ and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium.

Molecular Properties

Compound Name2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium
PubChem CID132820623
Molecular FormulaC8H12ClF6S2+
Molecular Weight321.76 g/mol
Exact Mass321.00
IUPAC Name2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium
SMILESFC(F)(F)CCS[S+](CCCl)CCC(F)(F)F
InChIInChI=1S/C8H12ClF6S2/c9-3-6-17(5-2-8(13,14)15)16-4-1-7(10,11)12/h1-6H2/q+1
InChIKeyNHLQKKISPZOQCE-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Di(2-chloro-2-trifluoromethylethyl) sulfide
CID 13081341
Pentane, 5-[(4-chlorobutyl)thio]-1,1,1,2,2-pentafluoro-
CID 21703587
Pentane, 5-[(3-chloropropyl)thio]-1,1,1,2,2-pentafluoro-
CID 23497076
3-Chloropropyl 3,3,3-trifluoropropyl sulfide
CID 86696794
4-(4-Chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane
CID 86696798
4-Chlorobutyl 4,4,4-trifluorobutyl sulphide
CID 86696799
1-(2-Chloroethylsulfanyl)-2-(trifluoromethylsulfanyl)ethane
CID 87878204
5-(1-Chloropropylsulfanyl)-1,1,1,2,2-pentafluoropentane
CID 87922048
3-Chloro-1,1,1,2,2-pentafluoro-5-propylsulfanylpentane
CID 88289480
3-Chloropropyl 4,4,4-trifluorobutyl sulphide
CID 88547152
5-(3-Chloropropylsulfanyl)-1,1,1-trifluoropentane
CID 88547154
6-(3-Chloropropylsulfanyl)-1,1,1,2,2-pentafluorohexane
CID 88547163

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium?
The IUPAC name of 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium (CID 132820623) is 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium.
What is the SMILES notation for 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium?
The canonical SMILES for 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium is FC(F)(F)CCS[S+](CCCl)CCC(F)(F)F.
What is the InChIKey of 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium?
The InChIKey is NHLQKKISPZOQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF6S2/c9-3-6-17(5-2-8(13,14)15)16-4-1-7(10,11)12/h1-6H2/q+1.
What are the key properties of 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium?
2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium has a molecular weight of 321.76 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium is sourced from PubChem (CID 132820623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).