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

C12H13F3O2S — CID 67054765

IUPACmethyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)(C)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2S/c1-11(2,10(16)17-3)18-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3
InChIKeyZNAWZXDCGDFHRO-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.75
Rot. Bonds3

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

methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 67054765) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID67054765
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Namemethyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)(C)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2S/c1-11(2,10(16)17-3)18-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3
InChIKeyZNAWZXDCGDFHRO-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
CID 145487339
CID 145487339
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
methylcyclopropane;methyl 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetate
CID 176659778
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
methyl 2-(2-methylpropylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
CID 61002525
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
2-[3-(trifluoromethyl)phenyl]sulfanylpropanehydrazide
CID 63580292
tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate
CID 22708167
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 67054765) is methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate is COC(=O)C(C)(C)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is ZNAWZXDCGDFHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-11(2,10(16)17-3)18-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3.
What are the key properties of methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate?
methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 278.30 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 67054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).