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

C21H22FNS — CID 10337273

IUPAC6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3F)cc21
InChIInChI=1S/C21H22FNS/c1-4-11-24-14-16-13-21(2,3)23-20-10-9-15(12-18(16)20)17-7-5-6-8-19(17)22/h4-10,12-13,23H,1,11,14H2,2-3H3
InChIKeyOSHKIGHNCFPISW-UHFFFAOYSA-N
MW339.48 g/mol
LogP6.00
Rot. Bonds5

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

6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (PubChem CID 10337273) has the molecular formula C21H22FNS and a molecular weight of 339.48 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
PubChem CID10337273
Molecular FormulaC21H22FNS
Molecular Weight339.48 g/mol
Exact Mass339.15
IUPAC Name6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3F)cc21
InChIInChI=1S/C21H22FNS/c1-4-11-24-14-16-13-21(2,3)23-20-10-9-15(12-18(16)20)17-7-5-6-8-19(17)22/h4-10,12-13,23H,1,11,14H2,2-3H3
InChIKeyOSHKIGHNCFPISW-UHFFFAOYSA-N
XLogP6.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 56.00
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 6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (CID 10337273) is 6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3F)cc21.
What is the InChIKey of 6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The InChIKey is OSHKIGHNCFPISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNS/c1-4-11-24-14-16-13-21(2,3)23-20-10-9-15(12-18(16)20)17-7-5-6-8-19(17)22/h4-10,12-13,23H,1,11,14H2,2-3H3.
What are the key properties of 6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline has a molecular weight of 339.48 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 10337273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).