2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine

C12H18N2O2S — CID 10400093

IUPAC2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine
SMILESCCc1cc([N+](=O)[O-])c(SC(C)(C)C)nc1C
InChIInChI=1S/C12H18N2O2S/c1-6-9-7-10(14(15)16)11(13-8(9)2)17-12(3,4)5/h7H,6H2,1-5H3
InChIKeyZZXKLXQBOSVAJZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.75
Rot. Bonds3

About 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine

2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine (PubChem CID 10400093) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine
PubChem CID10400093
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine
SMILESCCc1cc([N+](=O)[O-])c(SC(C)(C)C)nc1C
InChIInChI=1S/C12H18N2O2S/c1-6-9-7-10(14(15)16)11(13-8(9)2)17-12(3,4)5/h7H,6H2,1-5H3
InChIKeyZZXKLXQBOSVAJZ-UHFFFAOYSA-N
XLogP3.75
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-tert-butylsulfanyl-5-nitropyridin-2-amine
CID 80888606
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
1,5-ditert-butyl-2-ethyl-4-nitrobenzene
CID 150690637
N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine
CID 103780075
4-tert-butylsulfanyl-2,6-diethylphenol
CID 66619554
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439923
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene
CID 87746605
5-ethyl-2,6-dimethylpyridin-3-ol
CID 10329448
2-(2-methyl-8-nitroquinolin-3-yl)acetic acid
CID 164563339
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine?
The IUPAC name of 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine (CID 10400093) is 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine.
What is the SMILES notation for 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine?
The canonical SMILES for 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine is CCc1cc([N+](=O)[O-])c(SC(C)(C)C)nc1C.
What is the InChIKey of 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine?
The InChIKey is ZZXKLXQBOSVAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-6-9-7-10(14(15)16)11(13-8(9)2)17-12(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine?
2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine has a molecular weight of 254.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-5-ethyl-6-methyl-3-nitropyridine is sourced from PubChem (CID 10400093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).