tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate

C14H20BrNO3S — CID 178013912

IUPACtert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(S(C)=O)cc1Br
InChIInChI=1S/C14H20BrNO3S/c1-9(16-13(17)19-14(2,3)4)11-7-6-10(20(5)18)8-12(11)15/h6-9H,1-5H3,(H,16,17)
InChIKeyKEXKZEGACORAGU-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate

tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate (PubChem CID 178013912) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate
PubChem CID178013912
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Nametert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(S(C)=O)cc1Br
InChIInChI=1S/C14H20BrNO3S/c1-9(16-13(17)19-14(2,3)4)11-7-6-10(20(5)18)8-12(11)15/h6-9H,1-5H3,(H,16,17)
InChIKeyKEXKZEGACORAGU-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517
tert-butyl N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 118337824
tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 129130083
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[2-[1-(2,4-dibromophenyl)ethylamino]propyl]carbamate
CID 107248228
tert-butyl N-[1-(2,5-dimethylfuran-3-yl)ethyl]carbamate
CID 63789405
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate (CID 178013912) is tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc(S(C)=O)cc1Br.
What is the InChIKey of tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate?
The InChIKey is KEXKZEGACORAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-9(16-13(17)19-14(2,3)4)11-7-6-10(20(5)18)8-12(11)15/h6-9H,1-5H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate?
tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate has a molecular weight of 362.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate is sourced from PubChem (CID 178013912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).