4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline

C19H18N2O2S — CID 40605952

IUPAC4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline
SMILESCc1cc(C)c2nc(SCc3ccc([N+](=O)[O-])cc3)cc(C)c2c1
InChIInChI=1S/C19H18N2O2S/c1-12-8-14(3)19-17(9-12)13(2)10-18(20-19)24-11-15-4-6-16(7-5-15)21(22)23/h4-10H,11H2,1-3H3
InChIKeyOJACBGFVOGCFBF-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.36
Rot. Bonds4

About 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline

4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline (PubChem CID 40605952) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline.

Molecular Properties

Compound Name4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline
PubChem CID40605952
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline
SMILESCc1cc(C)c2nc(SCc3ccc([N+](=O)[O-])cc3)cc(C)c2c1
InChIInChI=1S/C19H18N2O2S/c1-12-8-14(3)19-17(9-12)13(2)10-18(20-19)24-11-15-4-6-16(7-5-15)21(22)23/h4-10H,11H2,1-3H3
InChIKeyOJACBGFVOGCFBF-UHFFFAOYSA-N
XLogP5.36
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.36
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

2-benzylsulfanyl-4,6,8-trimethylquinoline
CID 46302755
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7743384
2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 860358
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
CID 102925861
6,8-dimethyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133319647
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 7145378
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine
CID 102924528
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 21000072

Frequently Asked Questions

What is the IUPAC name of 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline?
The IUPAC name of 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline (CID 40605952) is 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline.
What is the SMILES notation for 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline?
The canonical SMILES for 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline is Cc1cc(C)c2nc(SCc3ccc([N+](=O)[O-])cc3)cc(C)c2c1.
What is the InChIKey of 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline?
The InChIKey is OJACBGFVOGCFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-8-14(3)19-17(9-12)13(2)10-18(20-19)24-11-15-4-6-16(7-5-15)21(22)23/h4-10H,11H2,1-3H3.
What are the key properties of 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline?
4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline has a molecular weight of 338.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline is sourced from PubChem (CID 40605952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).