ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate

C9H10F3NO2S2 — CID 125472442

IUPACethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate
SMILESCCOC(=O)[C@H](SC(F)(F)F)c1csc(C)n1
InChIInChI=1S/C9H10F3NO2S2/c1-3-15-8(14)7(17-9(10,11)12)6-4-16-5(2)13-6/h4,7H,3H2,1-2H3/t7-/m1/s1
InChIKeyCJIVNXANIZRQJT-SSDOTTSWSA-N
MW285.31 g/mol
LogP3.31
Rot. Bonds4

About ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate

ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate (PubChem CID 125472442) has the molecular formula C9H10F3NO2S2 and a molecular weight of 285.31 g/mol. Its IUPAC name is ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate
PubChem CID125472442
Molecular FormulaC9H10F3NO2S2
Molecular Weight285.31 g/mol
Exact Mass285.01
IUPAC Nameethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate
SMILESCCOC(=O)[C@H](SC(F)(F)F)c1csc(C)n1
InChIInChI=1S/C9H10F3NO2S2/c1-3-15-8(14)7(17-9(10,11)12)6-4-16-5(2)13-6/h4,7H,3H2,1-2H3/t7-/m1/s1
InChIKeyCJIVNXANIZRQJT-SSDOTTSWSA-N
XLogP3.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 104862981
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 94211552
3,3,3-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)propan-1-amine
CID 112693223
(3R)-3-amino-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 55270490
tert-butyl N-[(1R)-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 125181056
(1R)-2-amino-1-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 28819519
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
2-(2-methyl-1,3-thiazol-4-yl)propane-1,3-diol
CID 58328504
diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
CID 43409386
2-(2-methyl-1,3-thiazol-4-yl)butan-1-ol
CID 116891275
methyl (2S)-2-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]propanoate
CID 43723777

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate?
The IUPAC name of ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate (CID 125472442) is ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate.
What is the SMILES notation for ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate?
The canonical SMILES for ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate is CCOC(=O)[C@H](SC(F)(F)F)c1csc(C)n1.
What is the InChIKey of ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate?
The InChIKey is CJIVNXANIZRQJT-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10F3NO2S2/c1-3-15-8(14)7(17-9(10,11)12)6-4-16-5(2)13-6/h4,7H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate?
ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate has a molecular weight of 285.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2-methyl-1,3-thiazol-4-yl)-2-(trifluoromethylsulfanyl)acetate is sourced from PubChem (CID 125472442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).