2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane

C6H6Cl2F6S — CID 13081341

IUPAC2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane
SMILESFC(F)(F)C(Cl)CSCC(Cl)C(F)(F)F
InChIInChI=1S/C6H6Cl2F6S/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2
InChIKeyGQILPTAARWJMFZ-UHFFFAOYSA-N
MW295.07 g/mol
LogP4.06
Rot. Bonds4

About 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane

2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane (PubChem CID 13081341) has the molecular formula C6H6Cl2F6S and a molecular weight of 295.07 g/mol. Its IUPAC name is 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane.

Molecular Properties

Compound Name2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane
PubChem CID13081341
Molecular FormulaC6H6Cl2F6S
Molecular Weight295.07 g/mol
Exact Mass293.95
IUPAC Name2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane
SMILESFC(F)(F)C(Cl)CSCC(Cl)C(F)(F)F
InChIInChI=1S/C6H6Cl2F6S/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2
InChIKeyGQILPTAARWJMFZ-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.07
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium
CID 132820623
2-(2-Chloroethylsulfanyl)-1,1,1-trifluoroethane
CID 14836842
2-(2-Chloroethylsulfanyl)-1,1-difluoroethane
CID 54164126
1-Chloro-3-(trifluoromethylsulfanyl)propane
CID 75530009
3-Chloropropyl 3,3,3-trifluoropropyl sulfide
CID 86696794
3-Chloropropyl 4,4,4-trifluorobutyl sulphide
CID 88547152
3-Chloropropyl 3,3,4,4,4-pentafluorobutyl sulphide
CID 88547165
2-Chloro-2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,1,1-trifluoroethane
CID 117994259
1-Chloro-1-(1-chloro-2,2-difluoroethyl)sulfanyl-2,2-difluoroethane
CID 168864788
1-(2-Chloroethylsulfanyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 11362001
2-(2-Chloroethylsulfanyl)-1,1,1,2,3,3,3-heptafluoropropane
CID 23236281
1-Chloro-2-(pentafluoroethylthio)ethane
CID 75406352

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane?
The IUPAC name of 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane (CID 13081341) is 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane.
What is the SMILES notation for 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane?
The canonical SMILES for 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane is FC(F)(F)C(Cl)CSCC(Cl)C(F)(F)F.
What is the InChIKey of 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane?
The InChIKey is GQILPTAARWJMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2F6S/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2.
What are the key properties of 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane?
2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane has a molecular weight of 295.07 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-chloro-3,3,3-trifluoropropyl)sulfanyl-1,1,1-trifluoropropane is sourced from PubChem (CID 13081341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).