methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate

C13H15F3O2S — CID 79629435

IUPACmethyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)(C)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O2S/c1-12(2,11(17)18-3)8-19-10-6-4-5-9(7-10)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyOJVBLPRRWYNTJQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP4.00
Rot. Bonds4

About methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate

methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 79629435) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID79629435
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Namemethyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)(C)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O2S/c1-12(2,11(17)18-3)8-19-10-6-4-5-9(7-10)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyOJVBLPRRWYNTJQ-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 67054765
methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
CID 79631485
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629545
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
N-(4-acetamidophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484943
3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
CID 68684094

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 79629435) is methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate is COC(=O)C(C)(C)CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is OJVBLPRRWYNTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-12(2,11(17)18-3)8-19-10-6-4-5-9(7-10)13(14,15)16/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate?
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 292.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 79629435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).