4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile

C9H6F3NS — CID 170995745

IUPAC4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)cc1S
InChIInChI=1S/C9H6F3NS/c1-5-2-7(9(10,11)12)6(4-13)3-8(5)14/h2-3,14H,1H3
InChIKeyLKHMETYWDWIWNT-UHFFFAOYSA-N
MW217.22 g/mol
LogP3.17
Rot. Bonds

About 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile

4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 170995745) has the molecular formula C9H6F3NS and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID170995745
Molecular FormulaC9H6F3NS
Molecular Weight217.22 g/mol
Exact Mass217.02
IUPAC Name4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)cc1S
InChIInChI=1S/C9H6F3NS/c1-5-2-7(9(10,11)12)6(4-13)3-8(5)14/h2-3,14H,1H3
InChIKeyLKHMETYWDWIWNT-UHFFFAOYSA-N
XLogP3.17
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
ethane;2-methyl-5-(trifluoromethyl)pyridine-4-carbonitrile
CID 142280419
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18925711
2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile
CID 134459881
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 119011408
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
CID 171024632
4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131581485
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile (CID 170995745) is 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile is Cc1cc(C(F)(F)F)c(C#N)cc1S.
What is the InChIKey of 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is LKHMETYWDWIWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NS/c1-5-2-7(9(10,11)12)6(4-13)3-8(5)14/h2-3,14H,1H3.
What are the key properties of 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile?
4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 217.22 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170995745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).