8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline

C14H16N2O2S — CID 133428141

IUPAC8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
SMILESCC(C)C(C)Sc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H16N2O2S/c1-9(2)10(3)19-13-7-6-12(16(17)18)11-5-4-8-15-14(11)13/h4-10H,1-3H3
InChIKeyZIXAYDMBFNAQIO-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.28
Rot. Bonds4

About 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline

8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline (PubChem CID 133428141) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline.

Molecular Properties

Compound Name8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
PubChem CID133428141
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
SMILESCC(C)C(C)Sc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H16N2O2S/c1-9(2)10(3)19-13-7-6-12(16(17)18)11-5-4-8-15-14(11)13/h4-10H,1-3H3
InChIKeyZIXAYDMBFNAQIO-UHFFFAOYSA-N
XLogP4.28
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.28
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

5-methylsulfanyl-8-nitroquinoline
CID 75480915
3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid
CID 105355253
8-cyclohexylsulfanyl-5-nitroquinoline
CID 154835587
ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline
CID 144616660
3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
CID 79683275
8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
CID 63202485
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
4-(5-nitroquinolin-8-yl)sulfanylquinazoline
CID 3025180
5-nitroquinoline-8-carboxylic acid
CID 15405331
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline?
The IUPAC name of 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline (CID 133428141) is 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline.
What is the SMILES notation for 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline?
The canonical SMILES for 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline is CC(C)C(C)Sc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline?
The InChIKey is ZIXAYDMBFNAQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(2)10(3)19-13-7-6-12(16(17)18)11-5-4-8-15-14(11)13/h4-10H,1-3H3.
What are the key properties of 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline?
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline has a molecular weight of 276.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline is sourced from PubChem (CID 133428141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).