methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate

C15H16F3NO2S — CID 139985614

IUPACmethyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate
SMILESCOC(=O)C(C#N)(CCC(F)(F)F)Cc1ccc(SC)cc1
InChIInChI=1S/C15H16F3NO2S/c1-21-13(20)14(10-19,7-8-15(16,17)18)9-11-3-5-12(22-2)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyFYTBERCWHYJVEY-UHFFFAOYSA-N
MW331.36 g/mol
LogP3.98
Rot. Bonds6

About methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate

methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate (PubChem CID 139985614) has the molecular formula C15H16F3NO2S and a molecular weight of 331.36 g/mol. Its IUPAC name is methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate
PubChem CID139985614
Molecular FormulaC15H16F3NO2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate
SMILESCOC(=O)C(C#N)(CCC(F)(F)F)Cc1ccc(SC)cc1
InChIInChI=1S/C15H16F3NO2S/c1-21-13(20)14(10-19,7-8-15(16,17)18)9-11-3-5-12(22-2)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyFYTBERCWHYJVEY-UHFFFAOYSA-N
XLogP3.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
CID 155294418
Ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate
CID 132505528
Ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate
CID 162538828
Methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate
CID 25007295
Ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate
CID 46220009
Ethyl 3-{4-[(trifluoromethyl)sulfanyl]phenyl}propanoate
CID 53425293
Methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
CID 54248423
Methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate
CID 54345752
Methyl 3-{4-[S-methyl-N-(trifluoroacetyl)sulfonimidoyl]phenyl}-propanoate
CID 57657821
Ethyl 2-[4-(difluoromethylsulfanyl)phenyl]acetate
CID 62395754
Methyl 2-(4-(2,2,2-trifluoroethylthio)phenyl)acetate
CID 66611233
Ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate
CID 67046898

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate?
The IUPAC name of methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate (CID 139985614) is methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate.
What is the SMILES notation for methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate?
The canonical SMILES for methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate is COC(=O)C(C#N)(CCC(F)(F)F)Cc1ccc(SC)cc1.
What is the InChIKey of methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate?
The InChIKey is FYTBERCWHYJVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2S/c1-21-13(20)14(10-19,7-8-15(16,17)18)9-11-3-5-12(22-2)6-4-11/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate?
methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate has a molecular weight of 331.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5,5,5-trifluoro-2-[(4-methylsulfanylphenyl)methyl]pentanoate is sourced from PubChem (CID 139985614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).