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

C21H23NS — CID 10336208

IUPAC2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C21H23NS/c1-4-12-23-15-18-14-21(2,3)22-20-11-10-17(13-19(18)20)16-8-6-5-7-9-16/h4-11,13-14,22H,1,12,15H2,2-3H3
InChIKeyNLWIJACRNBYWAM-UHFFFAOYSA-N
MW321.49 g/mol
LogP5.86
Rot. Bonds5

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

2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (PubChem CID 10336208) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
PubChem CID10336208
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C21H23NS/c1-4-12-23-15-18-14-21(2,3)22-20-11-10-17(13-19(18)20)16-8-6-5-7-9-16/h4-11,13-14,22H,1,12,15H2,2-3H3
InChIKeyNLWIJACRNBYWAM-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.86
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (CID 10336208) is 2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The InChIKey is NLWIJACRNBYWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS/c1-4-12-23-15-18-14-21(2,3)22-20-11-10-17(13-19(18)20)16-8-6-5-7-9-16/h4-11,13-14,22H,1,12,15H2,2-3H3.
What are the key properties of 2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
2,2-dimethyl-6-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline has a molecular weight of 321.49 g/mol, XLogP of 5.86, 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-phenyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 10336208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).