2-ethylsulfanyl-3,3,3-trifluoropropanenitrile

C5H6F3NS — CID 79560673

IUPAC2-ethylsulfanyl-3,3,3-trifluoropropanenitrile
SMILESCCSC(C#N)C(F)(F)F
InChIInChI=1S/C5H6F3NS/c1-2-10-4(3-9)5(6,7)8/h4H,2H2,1H3
InChIKeyPRSRRVLQDSUGSE-UHFFFAOYSA-N
MW169.17 g/mol
LogP2.19
Rot. Bonds2

About 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile

2-ethylsulfanyl-3,3,3-trifluoropropanenitrile (PubChem CID 79560673) has the molecular formula C5H6F3NS and a molecular weight of 169.17 g/mol. Its IUPAC name is 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-3,3,3-trifluoropropanenitrile
PubChem CID79560673
Molecular FormulaC5H6F3NS
Molecular Weight169.17 g/mol
Exact Mass169.02
IUPAC Name2-ethylsulfanyl-3,3,3-trifluoropropanenitrile
SMILESCCSC(C#N)C(F)(F)F
InChIInChI=1S/C5H6F3NS/c1-2-10-4(3-9)5(6,7)8/h4H,2H2,1H3
InChIKeyPRSRRVLQDSUGSE-UHFFFAOYSA-N
XLogP2.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile (CID 79560673) is 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile is CCSC(C#N)C(F)(F)F.
What is the InChIKey of 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile?
The InChIKey is PRSRRVLQDSUGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NS/c1-2-10-4(3-9)5(6,7)8/h4H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile?
2-ethylsulfanyl-3,3,3-trifluoropropanenitrile has a molecular weight of 169.17 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 79560673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).