tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid

C12H18N2O3S — CID 86629477

IUPACtert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid
SMILES[H]N=S(C)(=O)c1ccc(N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)14(11(15)16)9-5-7-10(8-6-9)18(4,13)17/h5-8,13H,1-4H3,(H,15,16)
InChIKeyCIGPAFBODSFHOS-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid

tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid (PubChem CID 86629477) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid
PubChem CID86629477
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nametert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid
SMILES[H]N=S(C)(=O)c1ccc(N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)14(11(15)16)9-5-7-10(8-6-9)18(4,13)17/h5-8,13H,1-4H3,(H,15,16)
InChIKeyCIGPAFBODSFHOS-UHFFFAOYSA-N
XLogP3.00
TPSA81.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid?
The IUPAC name of tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid (CID 86629477) is tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid is [H]N=S(C)(=O)c1ccc(N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid?
The InChIKey is CIGPAFBODSFHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)14(11(15)16)9-5-7-10(8-6-9)18(4,13)17/h5-8,13H,1-4H3,(H,15,16).
What are the key properties of tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid?
tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid has a molecular weight of 270.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(methylsulfonimidoyl)phenyl]carbamic acid is sourced from PubChem (CID 86629477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).