tert-butyl N-methylsulfamate

C5H13NO3S — CID 54077186

IUPACtert-butyl N-methylsulfamate
SMILESCNS(=O)(=O)OC(C)(C)C
InChIInChI=1S/C5H13NO3S/c1-5(2,3)9-10(7,8)6-4/h6H,1-4H3
InChIKeyJYTMEVLUMILSHV-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.27
Rot. Bonds2

About tert-butyl N-methylsulfamate

tert-butyl N-methylsulfamate (PubChem CID 54077186) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is tert-butyl N-methylsulfamate.

Molecular Properties

Compound Nametert-butyl N-methylsulfamate
PubChem CID54077186
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Nametert-butyl N-methylsulfamate
SMILESCNS(=O)(=O)OC(C)(C)C
InChIInChI=1S/C5H13NO3S/c1-5(2,3)9-10(7,8)6-4/h6H,1-4H3
InChIKeyJYTMEVLUMILSHV-UHFFFAOYSA-N
XLogP0.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylsulfamate?
The IUPAC name of tert-butyl N-methylsulfamate (CID 54077186) is tert-butyl N-methylsulfamate.
What is the SMILES notation for tert-butyl N-methylsulfamate?
The canonical SMILES for tert-butyl N-methylsulfamate is CNS(=O)(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methylsulfamate?
The InChIKey is JYTMEVLUMILSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-5(2,3)9-10(7,8)6-4/h6H,1-4H3.
What are the key properties of tert-butyl N-methylsulfamate?
tert-butyl N-methylsulfamate has a molecular weight of 167.23 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylsulfamate is sourced from PubChem (CID 54077186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).