tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

C12H15F2NO3S — CID 134489707

IUPACtert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1c(F)cccc1F
InChIInChI=1S/C12H15F2NO3S/c1-12(2,3)18-11(16)15-19(4,17)10-8(13)6-5-7-9(10)14/h5-7H,1-4H3
InChIKeyNABUCEQSJGFOEP-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 134489707) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID134489707
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Nametert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1c(F)cccc1F
InChIInChI=1S/C12H15F2NO3S/c1-12(2,3)18-11(16)15-19(4,17)10-8(13)6-5-7-9(10)14/h5-7H,1-4H3
InChIKeyNABUCEQSJGFOEP-UHFFFAOYSA-N
XLogP3.36
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140869980
[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamic acid
CID 134499941
tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 165397471
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324
tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140927966
tert-butyl N-(2-chlorosulfonyl-3-fluorophenyl)carbamate
CID 130882959
methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 11484209
methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate
CID 168792487
5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid
CID 168792745
tert-butyl N-[[2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 134507658
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (CID 134489707) is tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)c1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is NABUCEQSJGFOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c1-12(2,3)18-11(16)15-19(4,17)10-8(13)6-5-7-9(10)14/h5-7H,1-4H3.
What are the key properties of tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 291.32 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 134489707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).