8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline

C22H25NOS — CID 69153225

IUPAC8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2c1cccc2-c1ccccc1OC
InChIInChI=1S/C22H25NOS/c1-5-13-25-15-16-14-22(2,3)23-21-17(16)10-8-11-19(21)18-9-6-7-12-20(18)24-4/h5-12,14,23H,1,13,15H2,2-4H3
InChIKeyXURAQCFRBNEIEW-UHFFFAOYSA-N
MW351.52 g/mol
LogP5.87
Rot. Bonds6

About 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline

8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (PubChem CID 69153225) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
PubChem CID69153225
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2c1cccc2-c1ccccc1OC
InChIInChI=1S/C22H25NOS/c1-5-13-25-15-16-14-22(2,3)23-21-17(16)10-8-11-19(21)18-9-6-7-12-20(18)24-4/h5-12,14,23H,1,13,15H2,2-4H3
InChIKeyXURAQCFRBNEIEW-UHFFFAOYSA-N
XLogP5.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[[8-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methylsulfanyl]propanamide
CID 90895340
8-(3-ethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
CID 69153392
8-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline
CID 69153969
6-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enoxymethyl)-1H-quinoline
CID 10314903
N-[2-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]ethyl]prop-2-en-1-amine
CID 10247176
4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 10479191
6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
CID 86592902
6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
CID 10343495
1-ethenyl-2-(2-methoxyphenyl)benzene
CID 150139111
6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
CID 86592913
6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline
CID 16660985
6-(2-methoxyphenyl)-2,2-dimethyl-4-[phenyl(prop-2-enoxy)methyl]-1H-quinoline
CID 10001663

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (CID 69153225) is 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is C=CCSCC1=CC(C)(C)Nc2c1cccc2-c1ccccc1OC.
What is the InChIKey of 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The InChIKey is XURAQCFRBNEIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-5-13-25-15-16-14-22(2,3)23-21-17(16)10-8-11-19(21)18-9-6-7-12-20(18)24-4/h5-12,14,23H,1,13,15H2,2-4H3.
What are the key properties of 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline has a molecular weight of 351.52 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 69153225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).