ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate

C9H10N2O4S — CID 139643971

IUPACethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate
SMILESCCOC(=O)C(S)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4S/c1-2-15-9(12)8(16)7-6(11(13)14)4-3-5-10-7/h3-5,8,16H,2H2,1H3
InChIKeyGGQPXTSTYOAFAN-UHFFFAOYSA-N
MW242.26 g/mol
LogP1.52
Rot. Bonds4

About ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate

ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate (PubChem CID 139643971) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate
PubChem CID139643971
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Nameethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate
SMILESCCOC(=O)C(S)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4S/c1-2-15-9(12)8(16)7-6(11(13)14)4-3-5-10-7/h3-5,8,16H,2H2,1H3
InChIKeyGGQPXTSTYOAFAN-UHFFFAOYSA-N
XLogP1.52
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate 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

diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
CID 40547203
3-(3-nitro-2-pyridinyl)pentan-2-one
CID 63196316
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
(3-nitro-2-pyridinyl) 2-hydroxybutanoate
CID 57203374
4-methyl-3-(3-nitro-2-pyridinyl)pentan-2-amine
CID 63197530
diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate
CID 10639679
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
2-(3-nitro-2-pyridinyl)-N-propylpentan-3-amine
CID 63562255
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
(3R)-3-amino-3-(3-nitro-2-pyridinyl)propanenitrile
CID 55262389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate?
The IUPAC name of ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate (CID 139643971) is ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate?
The canonical SMILES for ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate is CCOC(=O)C(S)c1ncccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate?
The InChIKey is GGQPXTSTYOAFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-2-15-9(12)8(16)7-6(11(13)14)4-3-5-10-7/h3-5,8,16H,2H2,1H3.
What are the key properties of ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate?
ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate has a molecular weight of 242.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate is sourced from PubChem (CID 139643971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).