2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile

C11H10F3NOS — CID 103372468

IUPAC2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(CS(=O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NOS/c12-11(13,14)10(6-15)8-17(16)7-9-4-2-1-3-5-9/h1-5,10H,7-8H2
InChIKeyNRELRDCYUSQPRV-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.64
Rot. Bonds4

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

2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile (PubChem CID 103372468) has the molecular formula C11H10F3NOS and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile
PubChem CID103372468
Molecular FormulaC11H10F3NOS
Molecular Weight261.27 g/mol
Exact Mass261.04
IUPAC Name2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(CS(=O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NOS/c12-11(13,14)10(6-15)8-17(16)7-9-4-2-1-3-5-9/h1-5,10H,7-8H2
InChIKeyNRELRDCYUSQPRV-UHFFFAOYSA-N
XLogP2.64
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
Methyl[4-(trifluoromethyl)benzyl] sulfoxide
CID 102532950
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)methyl]benzene
CID 86227880
[1-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfinyl)ethenyl]benzene
CID 138396360
2-(Benzylsulfanyl)acetonitrile
CID 12825490
2-(((3-(Trifluoromethyl)phenyl)methyl)sulfonyl)acetonitrile
CID 2782434
3-[3,5-Bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile
CID 2739143
5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
CID 2806128
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile
CID 5703038
2-(Difluoromethylsulfinyl)ethylbenzene
CID 155531391
2-(Difluoromethylsulfonyl)ethylbenzene
CID 155534948
3-Benzylsulfanyl-3-fluoro-2-trifluoromethyl-acrylonitrile
CID 5368247

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile (CID 103372468) is 2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile is N#CC(CS(=O)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile?
The InChIKey is NRELRDCYUSQPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NOS/c12-11(13,14)10(6-15)8-17(16)7-9-4-2-1-3-5-9/h1-5,10H,7-8H2.
What are the key properties of 2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile?
2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile has a molecular weight of 261.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103372468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).