methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate

C11H15F3N2O2S — CID 75371804

IUPACmethyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)CSCc1nccn1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-8(10(17)18-2)5-19-6-9-15-3-4-16(9)7-11(12,13)14/h3-4,8H,5-7H2,1-2H3
InChIKeyZRZGGHWZNJYZIC-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate

methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate (PubChem CID 75371804) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate
PubChem CID75371804
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)CSCc1nccn1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-8(10(17)18-2)5-19-6-9-15-3-4-16(9)7-11(12,13)14/h3-4,8H,5-7H2,1-2H3
InChIKeyZRZGGHWZNJYZIC-UHFFFAOYSA-N
XLogP2.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate
CID 11242009
Trimethyl-[2-[[2-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl]-lambda4-sulfane
CID 134380724
1-Ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate
CID 139944669
3-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
CID 43088415
2-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]acetic acid
CID 43088418
2-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
CID 43088423
2-Amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
CID 43440604
Methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate
CID 60965012
(2R)-2-amino-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
CID 61145807
Methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate
CID 62025834
4,4,4-Trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutanoic acid
CID 63098572
2-[1-(3,3,3-Trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
CID 63227042

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate (CID 75371804) is methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate is COC(=O)C(C)CSCc1nccn1CC(F)(F)F.
What is the InChIKey of methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate?
The InChIKey is ZRZGGHWZNJYZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-8(10(17)18-2)5-19-6-9-15-3-4-16(9)7-11(12,13)14/h3-4,8H,5-7H2,1-2H3.
What are the key properties of methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate?
methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate has a molecular weight of 296.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 75371804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).