2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane

C4H6ClF3S — CID 14836842

IUPAC2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane
SMILESFC(F)(F)CSCCCl
InChIInChI=1S/C4H6ClF3S/c5-1-2-9-3-4(6,7)8/h1-3H2
InChIKeyASPSSMDSTIYPAP-UHFFFAOYSA-N
MW178.61 g/mol
LogP2.52
Rot. Bonds3

About 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane

2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane (PubChem CID 14836842) has the molecular formula C4H6ClF3S and a molecular weight of 178.61 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane
PubChem CID14836842
Molecular FormulaC4H6ClF3S
Molecular Weight178.61 g/mol
Exact Mass177.98
IUPAC Name2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane
SMILESFC(F)(F)CSCCCl
InChIInChI=1S/C4H6ClF3S/c5-1-2-9-3-4(6,7)8/h1-3H2
InChIKeyASPSSMDSTIYPAP-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane?
The IUPAC name of 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane (CID 14836842) is 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane?
The canonical SMILES for 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane is FC(F)(F)CSCCCl.
What is the InChIKey of 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane?
The InChIKey is ASPSSMDSTIYPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClF3S/c5-1-2-9-3-4(6,7)8/h1-3H2.
What are the key properties of 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane?
2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane has a molecular weight of 178.61 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)-1,1,1-trifluoroethane is sourced from PubChem (CID 14836842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).