tert-butyl N-(2-nitrophenyl)sulfanylcarbamate

C11H14N2O4S — CID 145201924

IUPACtert-butyl N-(2-nitrophenyl)sulfanylcarbamate
SMILESCC(C)(C)OC(=O)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-11(2,3)17-10(14)12-18-9-7-5-4-6-8(9)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKeyHQEWBBFRGMHCSH-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.13
Rot. Bonds3

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

tert-butyl N-(2-nitrophenyl)sulfanylcarbamate (PubChem CID 145201924) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is tert-butyl N-(2-nitrophenyl)sulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-nitrophenyl)sulfanylcarbamate
PubChem CID145201924
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Nametert-butyl N-(2-nitrophenyl)sulfanylcarbamate
SMILESCC(C)(C)OC(=O)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-11(2,3)17-10(14)12-18-9-7-5-4-6-8(9)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKeyHQEWBBFRGMHCSH-UHFFFAOYSA-N
XLogP3.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.13
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl N-(2-nitrophenyl)sulfinylcarbamate
CID 71368420
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide
CID 90927012
(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
CID 134990739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-nitrophenyl)sulfanylcarbamate?
The IUPAC name of tert-butyl N-(2-nitrophenyl)sulfanylcarbamate (CID 145201924) is tert-butyl N-(2-nitrophenyl)sulfanylcarbamate.
What is the SMILES notation for tert-butyl N-(2-nitrophenyl)sulfanylcarbamate?
The canonical SMILES for tert-butyl N-(2-nitrophenyl)sulfanylcarbamate is CC(C)(C)OC(=O)NSc1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(2-nitrophenyl)sulfanylcarbamate?
The InChIKey is HQEWBBFRGMHCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-11(2,3)17-10(14)12-18-9-7-5-4-6-8(9)13(15)16/h4-7H,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-(2-nitrophenyl)sulfanylcarbamate?
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate has a molecular weight of 270.31 g/mol, XLogP of 3.13, 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)sulfanylcarbamate is sourced from PubChem (CID 145201924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).