2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile

C12H12F3NS — CID 43153616

IUPAC2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(C)CSc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H12F3NS/c1-8(2)7-17-11-4-3-10(12(13,14)15)5-9(11)6-16/h3-5,8H,7H2,1-2H3
InChIKeyDTADURQGJAUDJW-UHFFFAOYSA-N
MW259.30 g/mol
LogP4.33
Rot. Bonds3

About 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile

2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 43153616) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile
PubChem CID43153616
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(C)CSc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H12F3NS/c1-8(2)7-17-11-4-3-10(12(13,14)15)5-9(11)6-16/h3-5,8H,7H2,1-2H3
InChIKeyDTADURQGJAUDJW-UHFFFAOYSA-N
XLogP4.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 79682931
5-methyl-2-(2-methylpropylsulfanyl)benzonitrile
CID 82265016
2-(3-chloropropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 66116086
2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 1489504
2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile
CID 114063920
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776
2-(5-methylpyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 61383027
2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 1489517
2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
CID 115303038
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
CID 43331177
2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 43331170

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile (CID 43153616) is 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile is CC(C)CSc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is DTADURQGJAUDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c1-8(2)7-17-11-4-3-10(12(13,14)15)5-9(11)6-16/h3-5,8H,7H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile?
2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 259.30 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43153616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).