tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate

C17H22F3NO2S — CID 67054751

IUPACtert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CSc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-13-7-11(8-13)10-24-14-6-4-5-12(9-14)17(18,19)20/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,21,22)
InChIKeyRDCVQVSGSVRQBK-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate

tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate (PubChem CID 67054751) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate
PubChem CID67054751
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Nametert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CSc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-13-7-11(8-13)10-24-14-6-4-5-12(9-14)17(18,19)20/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,21,22)
InChIKeyRDCVQVSGSVRQBK-UHFFFAOYSA-N
XLogP5.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 171661718
tert-butyl N-[1,1-difluoro-4-(4-methylphenyl)sulfonylbutan-2-yl]carbamate
CID 20477185
tert-butyl N-[(1S,3R)-3-[2-(3-fluorophenyl)sulfanylethyl]cyclohexyl]carbamate
CID 20729720
tert-butyl N-[(1S,3R)-3-[(4-fluorophenyl)sulfanylmethyl]cyclopentyl]carbamate
CID 21110000
N-Boc-2-(2,2,2-Trifluoroethylthio)benzylamine
CID 22464496
S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 58075905
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)piperidine-1-carboxylate
CID 58348257
tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 58488273
tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate
CID 59125348
Tert-butyl 4-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)piperidine-1-carboxylate
CID 59447278
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)azetidine-1-carboxylate
CID 59447287
Thioacetic acid s-[2(r)-tert-butoxycarbonylamino-3-(2-fluoro-phenyl)-propyl]ester
CID 59841167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate (CID 67054751) is tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(CSc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate?
The InChIKey is RDCVQVSGSVRQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-13-7-11(8-13)10-24-14-6-4-5-12(9-14)17(18,19)20/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate?
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate has a molecular weight of 361.43 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamate is sourced from PubChem (CID 67054751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).