4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile

C12H11ClF3NS — CID 66103565

IUPAC4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC(CCl)CSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NS/c1-8(5-13)7-18-10-3-2-9(6-17)11(4-10)12(14,15)16/h2-4,8H,5,7H2,1H3
InChIKeyLFTAQWMYVMAHCD-UHFFFAOYSA-N
MW293.74 g/mol
LogP4.54
Rot. Bonds4

About 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile

4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 66103565) has the molecular formula C12H11ClF3NS and a molecular weight of 293.74 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID66103565
Molecular FormulaC12H11ClF3NS
Molecular Weight293.74 g/mol
Exact Mass293.03
IUPAC Name4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC(CCl)CSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NS/c1-8(5-13)7-18-10-3-2-9(6-17)11(4-10)12(14,15)16/h2-4,8H,5,7H2,1H3
InChIKeyLFTAQWMYVMAHCD-UHFFFAOYSA-N
XLogP4.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
2-chloro-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749368
4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 63857734
4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 75450781
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 84599296
4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 61384680
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 62996609

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile (CID 66103565) is 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile is CC(CCl)CSc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is LFTAQWMYVMAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NS/c1-8(5-13)7-18-10-3-2-9(6-17)11(4-10)12(14,15)16/h2-4,8H,5,7H2,1H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 293.74 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66103565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).