2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile

C9H12F3NO2S — CID 103372453

IUPAC2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(CS(=O)(=O)C1CCCC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO2S/c10-9(11,12)7(5-13)6-16(14,15)8-3-1-2-4-8/h7-8H,1-4,6H2
InChIKeyYDFKIQFOPYJUNS-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.05
Rot. Bonds3

About 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile

2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile (PubChem CID 103372453) has the molecular formula C9H12F3NO2S and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile
PubChem CID103372453
Molecular FormulaC9H12F3NO2S
Molecular Weight255.26 g/mol
Exact Mass255.05
IUPAC Name2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(CS(=O)(=O)C1CCCC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO2S/c10-9(11,12)7(5-13)6-16(14,15)8-3-1-2-4-8/h7-8H,1-4,6H2
InChIKeyYDFKIQFOPYJUNS-UHFFFAOYSA-N
XLogP2.05
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile (CID 103372453) is 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile is N#CC(CS(=O)(=O)C1CCCC1)C(F)(F)F.
What is the InChIKey of 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile?
The InChIKey is YDFKIQFOPYJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2S/c10-9(11,12)7(5-13)6-16(14,15)8-3-1-2-4-8/h7-8H,1-4,6H2.
What are the key properties of 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile?
2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile has a molecular weight of 255.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfonylmethyl)-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103372453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).