2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile

C7H10F3NS — CID 167298987

IUPAC2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCCSCC(C)(C#N)C(F)(F)F
InChIInChI=1S/C7H10F3NS/c1-3-12-5-6(2,4-11)7(8,9)10/h3,5H2,1-2H3
InChIKeyXBTLXTFLJSPFNP-UHFFFAOYSA-N
MW197.22 g/mol
LogP2.83
Rot. Bonds3

About 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile

2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile (PubChem CID 167298987) has the molecular formula C7H10F3NS and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile
PubChem CID167298987
Molecular FormulaC7H10F3NS
Molecular Weight197.22 g/mol
Exact Mass197.05
IUPAC Name2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCCSCC(C)(C#N)C(F)(F)F
InChIInChI=1S/C7H10F3NS/c1-3-12-5-6(2,4-11)7(8,9)10/h3,5H2,1-2H3
InChIKeyXBTLXTFLJSPFNP-UHFFFAOYSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile?
The IUPAC name of 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile (CID 167298987) is 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile?
The canonical SMILES for 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile is CCSCC(C)(C#N)C(F)(F)F.
What is the InChIKey of 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile?
The InChIKey is XBTLXTFLJSPFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NS/c1-3-12-5-6(2,4-11)7(8,9)10/h3,5H2,1-2H3.
What are the key properties of 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile?
2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile has a molecular weight of 197.22 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-2-methylpropanenitrile is sourced from PubChem (CID 167298987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).