3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile

C6H8F3NS — CID 79560760

IUPAC3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile
SMILESCC(C)SC(C#N)C(F)(F)F
InChIInChI=1S/C6H8F3NS/c1-4(2)11-5(3-10)6(7,8)9/h4-5H,1-2H3
InChIKeyJILZMLOREKSEFA-UHFFFAOYSA-N
MW183.20 g/mol
LogP2.58
Rot. Bonds2

About 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile

3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile (PubChem CID 79560760) has the molecular formula C6H8F3NS and a molecular weight of 183.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile
PubChem CID79560760
Molecular FormulaC6H8F3NS
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile
SMILESCC(C)SC(C#N)C(F)(F)F
InChIInChI=1S/C6H8F3NS/c1-4(2)11-5(3-10)6(7,8)9/h4-5H,1-2H3
InChIKeyJILZMLOREKSEFA-UHFFFAOYSA-N
XLogP2.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile (CID 79560760) is 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile is CC(C)SC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile?
The InChIKey is JILZMLOREKSEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NS/c1-4(2)11-5(3-10)6(7,8)9/h4-5H,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile?
3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile has a molecular weight of 183.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-propan-2-ylsulfanylpropanenitrile is sourced from PubChem (CID 79560760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).