tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate

C12H18BrNO4S — CID 143839197

IUPACtert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate
SMILESCS(=O)CC(NC(=O)OC(C)(C)C)c1ccc(Br)o1
InChIInChI=1S/C12H18BrNO4S/c1-12(2,3)18-11(15)14-8(7-19(4)16)9-5-6-10(13)17-9/h5-6,8H,7H2,1-4H3,(H,14,15)
InChIKeyBHMJBRQCBKKGDB-UHFFFAOYSA-N
MW352.25 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate

tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate (PubChem CID 143839197) has the molecular formula C12H18BrNO4S and a molecular weight of 352.25 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate
PubChem CID143839197
Molecular FormulaC12H18BrNO4S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC Nametert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate
SMILESCS(=O)CC(NC(=O)OC(C)(C)C)c1ccc(Br)o1
InChIInChI=1S/C12H18BrNO4S/c1-12(2,3)18-11(15)14-8(7-19(4)16)9-5-6-10(13)17-9/h5-6,8H,7H2,1-4H3,(H,14,15)
InChIKeyBHMJBRQCBKKGDB-UHFFFAOYSA-N
XLogP2.99
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(5-propan-2-ylfuran-2-yl)butyl]carbamate
CID 11492885
tert-butyl N-[1-(5-methoxyfuran-2-yl)propyl]carbamate
CID 134857276
tert-butyl N-[3-[1-(5-bromofuran-2-yl)ethylamino]cyclobutyl]carbamate
CID 107239119
tert-butyl N-[3-amino-1-(5-chlorofuran-2-yl)propyl]carbamate
CID 83694071
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfinylpropanoate
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tert-butyl N-[2-[1-(5-bromofuran-2-yl)ethylamino]-2-cyclopropylethyl]carbamate
CID 107093722
tert-butyl N-[1-(5-bromofuran-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104856607
tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate
CID 102450282
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate
CID 104943718
2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate (CID 143839197) is tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate is CS(=O)CC(NC(=O)OC(C)(C)C)c1ccc(Br)o1.
What is the InChIKey of tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate?
The InChIKey is BHMJBRQCBKKGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4S/c1-12(2,3)18-11(15)14-8(7-19(4)16)9-5-6-10(13)17-9/h5-6,8H,7H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate?
tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate has a molecular weight of 352.25 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromofuran-2-yl)-2-methylsulfinylethyl]carbamate is sourced from PubChem (CID 143839197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).