5-nitro-2-pent-1-en-3-ylsulfanylpyridine

C10H12N2O2S — CID 174962679

IUPAC5-nitro-2-pent-1-en-3-ylsulfanylpyridine
SMILESC=CC(CC)Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N2O2S/c1-3-9(4-2)15-10-6-5-8(7-11-10)12(13)14/h3,5-7,9H,1,4H2,2H3
InChIKeyHJJMWJTXKMCCDC-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.05
Rot. Bonds5

About 5-nitro-2-pent-1-en-3-ylsulfanylpyridine

5-nitro-2-pent-1-en-3-ylsulfanylpyridine (PubChem CID 174962679) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 5-nitro-2-pent-1-en-3-ylsulfanylpyridine.

Molecular Properties

Compound Name5-nitro-2-pent-1-en-3-ylsulfanylpyridine
PubChem CID174962679
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name5-nitro-2-pent-1-en-3-ylsulfanylpyridine
SMILESC=CC(CC)Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N2O2S/c1-3-9(4-2)15-10-6-5-8(7-11-10)12(13)14/h3,5-7,9H,1,4H2,2H3
InChIKeyHJJMWJTXKMCCDC-UHFFFAOYSA-N
XLogP3.05
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 5-nitro-2-pent-1-en-3-ylsulfanylpyridine 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-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
N,N-dimethyl-3-[(5-nitro-2-pyridinyl)sulfanyl]-3-phenylpropan-1-amine
CID 90079477
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
CID 135038738
2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
CID 118938615
(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one
CID 123465261
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
2-(4-methylphenyl)sulfanyl-5-nitropyridine
CID 2800116
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-pent-1-en-3-ylsulfanylpyridine?
The IUPAC name of 5-nitro-2-pent-1-en-3-ylsulfanylpyridine (CID 174962679) is 5-nitro-2-pent-1-en-3-ylsulfanylpyridine.
What is the SMILES notation for 5-nitro-2-pent-1-en-3-ylsulfanylpyridine?
The canonical SMILES for 5-nitro-2-pent-1-en-3-ylsulfanylpyridine is C=CC(CC)Sc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 5-nitro-2-pent-1-en-3-ylsulfanylpyridine?
The InChIKey is HJJMWJTXKMCCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-3-9(4-2)15-10-6-5-8(7-11-10)12(13)14/h3,5-7,9H,1,4H2,2H3.
What are the key properties of 5-nitro-2-pent-1-en-3-ylsulfanylpyridine?
5-nitro-2-pent-1-en-3-ylsulfanylpyridine has a molecular weight of 224.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-pent-1-en-3-ylsulfanylpyridine is sourced from PubChem (CID 174962679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).