2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine

C10H13ClN2O2S — CID 81136329

IUPAC2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine
SMILESCc1ccc([N+](=O)[O-])c(SC(C)CCCl)n1
InChIInChI=1S/C10H13ClN2O2S/c1-7-3-4-9(13(14)15)10(12-7)16-8(2)5-6-11/h3-4,8H,5-6H2,1-2H3
InChIKeyJCFPWWHSGBPMIR-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.41
Rot. Bonds5

About 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine

2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine (PubChem CID 81136329) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine
PubChem CID81136329
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine
SMILESCc1ccc([N+](=O)[O-])c(SC(C)CCCl)n1
InChIInChI=1S/C10H13ClN2O2S/c1-7-3-4-9(13(14)15)10(12-7)16-8(2)5-6-11/h3-4,8H,5-6H2,1-2H3
InChIKeyJCFPWWHSGBPMIR-UHFFFAOYSA-N
XLogP3.41
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221
2-(4-chlorobutan-2-ylsulfanyl)-4-methyl-3-nitropyridine
CID 66137660
3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 81136184
6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine
CID 107751113
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883
6-butan-2-ylsulfanyl-5-nitro-N-propylpyridin-2-amine
CID 80888313
2-(3-chlorobutan-2-yl)-6-methyl-3-nitropyridine
CID 81137320
2-(2-bromopropyl)-6-methyl-3-nitropyridine
CID 81137414
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 107770921
1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
CID 104839292
6-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 81138782
1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
CID 66136311

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine (CID 81136329) is 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine is Cc1ccc([N+](=O)[O-])c(SC(C)CCCl)n1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine?
The InChIKey is JCFPWWHSGBPMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-7-3-4-9(13(14)15)10(12-7)16-8(2)5-6-11/h3-4,8H,5-6H2,1-2H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine?
2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine has a molecular weight of 260.75 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine is sourced from PubChem (CID 81136329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).