tert-butyl N-(2-nitrophenyl)sulfinylcarbamate

C11H14N2O5S — CID 71368420

IUPACtert-butyl N-(2-nitrophenyl)sulfinylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5S/c1-11(2,3)18-10(14)12-19(17)9-7-5-4-6-8(9)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKeyJAMAQYNLBSETRB-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl N-(2-nitrophenyl)sulfinylcarbamate

tert-butyl N-(2-nitrophenyl)sulfinylcarbamate (PubChem CID 71368420) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is tert-butyl N-(2-nitrophenyl)sulfinylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-nitrophenyl)sulfinylcarbamate
PubChem CID71368420
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Nametert-butyl N-(2-nitrophenyl)sulfinylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5S/c1-11(2,3)18-10(14)12-19(17)9-7-5-4-6-8(9)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKeyJAMAQYNLBSETRB-UHFFFAOYSA-N
XLogP2.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-nitrophenyl)sulfinylcarbamate?
The IUPAC name of tert-butyl N-(2-nitrophenyl)sulfinylcarbamate (CID 71368420) is tert-butyl N-(2-nitrophenyl)sulfinylcarbamate.
What is the SMILES notation for tert-butyl N-(2-nitrophenyl)sulfinylcarbamate?
The canonical SMILES for tert-butyl N-(2-nitrophenyl)sulfinylcarbamate is CC(C)(C)OC(=O)NS(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(2-nitrophenyl)sulfinylcarbamate?
The InChIKey is JAMAQYNLBSETRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-11(2,3)18-10(14)12-19(17)9-7-5-4-6-8(9)13(15)16/h4-7H,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-(2-nitrophenyl)sulfinylcarbamate?
tert-butyl N-(2-nitrophenyl)sulfinylcarbamate has a molecular weight of 286.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-nitrophenyl)sulfinylcarbamate is sourced from PubChem (CID 71368420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).