3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile

C11H10F3NOS — CID 103368397

IUPAC3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile
SMILESCSc1ccc(OCC(C#N)C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NOS/c1-17-10-4-2-9(3-5-10)16-7-8(6-15)11(12,13)14/h2-5,8H,7H2,1H3
InChIKeyMNXSOTMTZGKESU-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.49
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile

3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile (PubChem CID 103368397) has the molecular formula C11H10F3NOS and a molecular weight of 261.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile
PubChem CID103368397
Molecular FormulaC11H10F3NOS
Molecular Weight261.27 g/mol
Exact Mass261.04
IUPAC Name3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile
SMILESCSc1ccc(OCC(C#N)C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NOS/c1-17-10-4-2-9(3-5-10)16-7-8(6-15)11(12,13)14/h2-5,8H,7H2,1H3
InChIKeyMNXSOTMTZGKESU-UHFFFAOYSA-N
XLogP3.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]propanenitrile
CID 103368324
3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile
CID 103368272
1-(2,3-dimethylbutoxy)-4-methylsulfanylbenzene
CID 170050280
1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile
CID 106484665
1-(methylamino)-3-(4-methylsulfanylphenoxy)propan-2-ol
CID 63647814
2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103371827
2-[(2,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368257
1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647813
2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile
CID 84781478
2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368266
2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65493248

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile (CID 103368397) is 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile is CSc1ccc(OCC(C#N)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile?
The InChIKey is MNXSOTMTZGKESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NOS/c1-17-10-4-2-9(3-5-10)16-7-8(6-15)11(12,13)14/h2-5,8H,7H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile has a molecular weight of 261.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile is sourced from PubChem (CID 103368397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).