2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile

C8H12F3NO2S — CID 103372441

IUPAC2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile
SMILESCCCCS(=O)(=O)CC(C#N)C(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c1-2-3-4-15(13,14)6-7(5-12)8(9,10)11/h7H,2-4,6H2,1H3
InChIKeyRBHAQVWTQMMOQD-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.90
Rot. Bonds5

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

2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile (PubChem CID 103372441) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile
PubChem CID103372441
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile
SMILESCCCCS(=O)(=O)CC(C#N)C(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c1-2-3-4-15(13,14)6-7(5-12)8(9,10)11/h7H,2-4,6H2,1H3
InChIKeyRBHAQVWTQMMOQD-UHFFFAOYSA-N
XLogP1.90
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-pentylsulfonylpropanenitrile
CID 107766791
1-(2,2,2-trifluoroethylsulfonyl)butane
CID 13096090
1-(2,2,3,3-tetrafluoropropylsulfonyl)butane
CID 2259897
(2S)-1-butylsulfonyl-3-chloropropan-2-ol
CID 51689187
1-butylsulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 115476685
3-butylsulfonyl-2-methylpropan-1-amine
CID 64698847
1-ethylsulfonylheptane
CID 19089519
1-octylsulfonylnonane
CID 19089492
calcium;1-butylsulfonylbutane;dichloride
CID 174621632
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(fluoromethylsulfonyl)octane
CID 177406773

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile (CID 103372441) is 2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile is CCCCS(=O)(=O)CC(C#N)C(F)(F)F.
What is the InChIKey of 2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile?
The InChIKey is RBHAQVWTQMMOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c1-2-3-4-15(13,14)6-7(5-12)8(9,10)11/h7H,2-4,6H2,1H3.
What are the key properties of 2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile?
2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile has a molecular weight of 243.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103372441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).