2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate

C9H10N2O4S — CID 143226129

IUPAC2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
SMILESCC(=O)OCCSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N2O4S/c1-7(12)15-4-5-16-9-3-2-8(6-10-9)11(13)14/h2-3,6H,4-5H2,1H3
InChIKeyUUGJLGYTMJBABP-UHFFFAOYSA-N
MW242.26 g/mol
LogP1.64
Rot. Bonds5

About 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate

2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate (PubChem CID 143226129) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
PubChem CID143226129
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
SMILESCC(=O)OCCSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N2O4S/c1-7(12)15-4-5-16-9-3-2-8(6-10-9)11(13)14/h2-3,6H,4-5H2,1H3
InChIKeyUUGJLGYTMJBABP-UHFFFAOYSA-N
XLogP1.64
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
CID 145294986
(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one
CID 123465261
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
CID 82032766
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
5-(4-nitrophenyl)pentyl acetate
CID 101451915
chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate
CID 135304033
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate?
The IUPAC name of 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate (CID 143226129) is 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate.
What is the SMILES notation for 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate?
The canonical SMILES for 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate is CC(=O)OCCSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate?
The InChIKey is UUGJLGYTMJBABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-7(12)15-4-5-16-9-3-2-8(6-10-9)11(13)14/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate?
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate has a molecular weight of 242.26 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate is sourced from PubChem (CID 143226129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).