(2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane

C4H6ClF3S — CID 22796718

IUPAC(2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane
SMILESCCSC(F)(F)[C@@H](F)Cl
InChIInChI=1S/C4H6ClF3S/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3/t3-/m1/s1
InChIKeyYKUNAAALUKMGLL-GSVOUGTGSA-N
MW178.61 g/mol
LogP2.87
Rot. Bonds3

About (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane

(2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane (PubChem CID 22796718) has the molecular formula C4H6ClF3S and a molecular weight of 178.61 g/mol. Its IUPAC name is (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane.

Molecular Properties

Compound Name(2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane
PubChem CID22796718
Molecular FormulaC4H6ClF3S
Molecular Weight178.61 g/mol
Exact Mass177.98
IUPAC Name(2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane
SMILESCCSC(F)(F)[C@@H](F)Cl
InChIInChI=1S/C4H6ClF3S/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3/t3-/m1/s1
InChIKeyYKUNAAALUKMGLL-GSVOUGTGSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane?
The IUPAC name of (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane (CID 22796718) is (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane.
What is the SMILES notation for (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane?
The canonical SMILES for (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane is CCSC(F)(F)[C@@H](F)Cl.
What is the InChIKey of (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane?
The InChIKey is YKUNAAALUKMGLL-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H6ClF3S/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3/t3-/m1/s1.
What are the key properties of (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane?
(2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane has a molecular weight of 178.61 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-ethylsulfanyl-1,1,2-trifluoroethane is sourced from PubChem (CID 22796718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).