tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate

C16H17F3O3S — CID 102529673

IUPACtert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
SMILESCc1ccc2c(c1)C(=O)C(SC(F)(F)F)(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H17F3O3S/c1-9-5-6-10-8-15(23-16(17,18)19,12(20)11(10)7-9)13(21)22-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyMNXZGPAPAIDLCW-UHFFFAOYSA-N
MW346.37 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate

tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate (PubChem CID 102529673) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
PubChem CID102529673
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Nametert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
SMILESCc1ccc2c(c1)C(=O)C(SC(F)(F)F)(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H17F3O3S/c1-9-5-6-10-8-15(23-16(17,18)19,12(20)11(10)7-9)13(21)22-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyMNXZGPAPAIDLCW-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate
CID 177465055
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate
CID 132568518
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 122381321
(6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one
CID 155816098
2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one
CID 58951213
methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate
CID 132821473
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate
CID 133058932
tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
CID 102157974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate (CID 102529673) is tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate is Cc1ccc2c(c1)C(=O)C(SC(F)(F)F)(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate?
The InChIKey is MNXZGPAPAIDLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3S/c1-9-5-6-10-8-15(23-16(17,18)19,12(20)11(10)7-9)13(21)22-14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate?
tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate has a molecular weight of 346.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 102529673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).