tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate

C9H20N2O3S — CID 139022770

IUPACtert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate
SMILES[H]N=S(C)(=O)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H20N2O3S/c1-7(6-15(5,10)13)11-8(12)14-9(2,3)4/h7,10H,6H2,1-5H3,(H,11,12)
InChIKeyJDRMZYCAVBQJCU-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.58
Rot. Bonds3

About tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate

tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate (PubChem CID 139022770) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate
PubChem CID139022770
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Nametert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate
SMILES[H]N=S(C)(=O)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H20N2O3S/c1-7(6-15(5,10)13)11-8(12)14-9(2,3)4/h7,10H,6H2,1-5H3,(H,11,12)
InChIKeyJDRMZYCAVBQJCU-UHFFFAOYSA-N
XLogP1.58
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate (CID 139022770) is tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate is [H]N=S(C)(=O)CC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate?
The InChIKey is JDRMZYCAVBQJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-7(6-15(5,10)13)11-8(12)14-9(2,3)4/h7,10H,6H2,1-5H3,(H,11,12).
What are the key properties of tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate?
tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate has a molecular weight of 236.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(methylsulfonimidoyl)propan-2-yl]carbamate is sourced from PubChem (CID 139022770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).