2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate

C11H13NO6S — CID 143690793

IUPAC2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate
SMILESO=C(OCCOCCO[N+](=O)[O-])c1ccc(S)cc1
InChIInChI=1S/C11H13NO6S/c13-11(9-1-3-10(19)4-2-9)17-7-5-16-6-8-18-12(14)15/h1-4,19H,5-8H2
InChIKeyIZLAWDHOTFSTNW-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.36
Rot. Bonds8

About 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate

2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate (PubChem CID 143690793) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate.

Molecular Properties

Compound Name2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate
PubChem CID143690793
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate
SMILESO=C(OCCOCCO[N+](=O)[O-])c1ccc(S)cc1
InChIInChI=1S/C11H13NO6S/c13-11(9-1-3-10(19)4-2-9)17-7-5-16-6-8-18-12(14)15/h1-4,19H,5-8H2
InChIKeyIZLAWDHOTFSTNW-UHFFFAOYSA-N
XLogP1.36
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
chloromethyl 4-(2-nitrooxyethyl)benzoate
CID 178027624
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-nitrooxypropyl 4-sulfanylbenzoate
CID 143690833
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
2-cyclobutylethyl 4-sulfanylbenzoate
CID 106208001

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate?
The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate (CID 143690793) is 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate.
What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate?
The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate is O=C(OCCOCCO[N+](=O)[O-])c1ccc(S)cc1.
What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate?
The InChIKey is IZLAWDHOTFSTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-11(9-1-3-10(19)4-2-9)17-7-5-16-6-8-18-12(14)15/h1-4,19H,5-8H2.
What are the key properties of 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate?
2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate has a molecular weight of 287.29 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate is sourced from PubChem (CID 143690793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).