2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline

C22H25NS — CID 11724520

IUPAC2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C)cc21
InChIInChI=1S/C22H25NS/c1-5-12-24-15-18-14-22(3,4)23-21-11-10-17(13-20(18)21)19-9-7-6-8-16(19)2/h5-11,13-14,23H,1,12,15H2,2-4H3
InChIKeyXGRMFSAZDRLISN-UHFFFAOYSA-N
MW335.52 g/mol
LogP6.17
Rot. Bonds5

About 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline

2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (PubChem CID 11724520) has the molecular formula C22H25NS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
PubChem CID11724520
Molecular FormulaC22H25NS
Molecular Weight335.52 g/mol
Exact Mass335.17
IUPAC Name2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C)cc21
InChIInChI=1S/C22H25NS/c1-5-12-24-15-18-14-22(3,4)23-21-11-10-17(13-20(18)21)19-9-7-6-8-16(19)2/h5-11,13-14,23H,1,12,15H2,2-4H3
InChIKeyXGRMFSAZDRLISN-UHFFFAOYSA-N
XLogP6.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-Dihydro-2,2,4-trimethyl-6-phenylquinoline
CID 77098
Santoflex DD
CID 6965
6,6'-Methylenebis(1,2-dihydro-2,2,4-trimethylquinoline)
CID 99342
6-(2-Fluorophenyl)-2,2-dimethyl-4-[(prop-2-en-1-ylsulfanyl)methyl]-1,2-dihydroquinoline
CID 10337273
2,2,4,6-Tetramethyl-1,2-dihydroquinoline
CID 294062
2,6-Dimethylquinoline-4-thiol
CID 790330
LG-120753
CID 9925534
6-(3,5-Difluorophenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10613134
6-(3-Fluorophenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10825740
2,2,4-Trimethyl-6-(3-methylthiophen-2-yl)-1,2-dihydroquinoline
CID 23433451
2,2,4-trimethyl-6-(phenylsulfanylmethyl)-1H-quinoline
CID 319187
N-2-biphenylyl-2-[(2-methylbenzyl)thio]acetamide
CID 893736

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (CID 11724520) is 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C)cc21.
What is the InChIKey of 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The InChIKey is XGRMFSAZDRLISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NS/c1-5-12-24-15-18-14-22(3,4)23-21-11-10-17(13-20(18)21)19-9-7-6-8-16(19)2/h5-11,13-14,23H,1,12,15H2,2-4H3.
What are the key properties of 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline has a molecular weight of 335.52 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 11724520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).