3-nitro-2-octylsulfanylpyridine

C13H20N2O2S — CID 174979790

IUPAC3-nitro-2-octylsulfanylpyridine
SMILESCCCCCCCCSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2S/c1-2-3-4-5-6-7-11-18-13-12(15(16)17)9-8-10-14-13/h8-10H,2-7,11H2,1H3
InChIKeyWNTIBJQJIAKLMY-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.44
Rot. Bonds9

About 3-nitro-2-octylsulfanylpyridine

3-nitro-2-octylsulfanylpyridine (PubChem CID 174979790) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-nitro-2-octylsulfanylpyridine.

Molecular Properties

Compound Name3-nitro-2-octylsulfanylpyridine
PubChem CID174979790
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-nitro-2-octylsulfanylpyridine
SMILESCCCCCCCCSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2S/c1-2-3-4-5-6-7-11-18-13-12(15(16)17)9-8-10-14-13/h8-10H,2-7,11H2,1H3
InChIKeyWNTIBJQJIAKLMY-UHFFFAOYSA-N
XLogP4.44
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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2-(3-chloro-2-methylpropyl)sulfanyl-3-nitropyridine
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3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine
CID 159331718
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
6-butylsulfanyl-N-ethyl-5-nitropyridin-2-amine
CID 80883977
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
3-nitro-N-octanoylpyridine-2-carboxamide
CID 21405364
6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439923

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-octylsulfanylpyridine?
The IUPAC name of 3-nitro-2-octylsulfanylpyridine (CID 174979790) is 3-nitro-2-octylsulfanylpyridine.
What is the SMILES notation for 3-nitro-2-octylsulfanylpyridine?
The canonical SMILES for 3-nitro-2-octylsulfanylpyridine is CCCCCCCCSc1ncccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-octylsulfanylpyridine?
The InChIKey is WNTIBJQJIAKLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-3-4-5-6-7-11-18-13-12(15(16)17)9-8-10-14-13/h8-10H,2-7,11H2,1H3.
What are the key properties of 3-nitro-2-octylsulfanylpyridine?
3-nitro-2-octylsulfanylpyridine has a molecular weight of 268.38 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-octylsulfanylpyridine is sourced from PubChem (CID 174979790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).