(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one

C11H12N2O3S — CID 123465261

IUPAC(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one
SMILESCC(=O)C/C=C/CSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H12N2O3S/c1-9(14)4-2-3-7-17-11-6-5-10(8-12-11)13(15)16/h2-3,5-6,8H,4,7H2,1H3/b3-2+
InChIKeyDZSYFWCUOZMQKU-NSCUHMNNSA-N
MW252.30 g/mol
LogP2.62
Rot. Bonds6

About (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one

(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one (PubChem CID 123465261) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one.

Molecular Properties

Compound Name(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one
PubChem CID123465261
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one
SMILESCC(=O)C/C=C/CSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H12N2O3S/c1-9(14)4-2-3-7-17-11-6-5-10(8-12-11)13(15)16/h2-3,5-6,8H,4,7H2,1H3/b3-2+
InChIKeyDZSYFWCUOZMQKU-NSCUHMNNSA-N
XLogP2.62
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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]ethyl acetate
CID 143226129
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
N-(4-bromophenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 124595289
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
CID 145294986
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
N-(2-methylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 124594955
5-nitro-2-pent-1-en-3-ylsulfanylpyridine
CID 174962679
2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
CID 4910238
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
CID 82032766

Frequently Asked Questions

What is the IUPAC name of (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one?
The IUPAC name of (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one (CID 123465261) is (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one.
What is the SMILES notation for (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one?
The canonical SMILES for (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one is CC(=O)C/C=C/CSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one?
The InChIKey is DZSYFWCUOZMQKU-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-9(14)4-2-3-7-17-11-6-5-10(8-12-11)13(15)16/h2-3,5-6,8H,4,7H2,1H3/b3-2+.
What are the key properties of (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one?
(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one has a molecular weight of 252.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one is sourced from PubChem (CID 123465261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).