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

C21H22FNS — CID 69152878

IUPAC8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2c1cccc2-c1ccccc1F
InChIInChI=1S/C21H22FNS/c1-4-12-24-14-15-13-21(2,3)23-20-16(15)9-7-10-18(20)17-8-5-6-11-19(17)22/h4-11,13,23H,1,12,14H2,2-3H3
InChIKeyBDMFAAQRNWERFO-UHFFFAOYSA-N
MW339.48 g/mol
LogP6.00
Rot. Bonds5

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

8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (PubChem CID 69152878) has the molecular formula C21H22FNS and a molecular weight of 339.48 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
PubChem CID69152878
Molecular FormulaC21H22FNS
Molecular Weight339.48 g/mol
Exact Mass339.15
IUPAC Name8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2c1cccc2-c1ccccc1F
InChIInChI=1S/C21H22FNS/c1-4-12-24-14-15-13-21(2,3)23-20-16(15)9-7-10-18(20)17-8-5-6-11-19(17)22/h4-11,13,23H,1,12,14H2,2-3H3
InChIKeyBDMFAAQRNWERFO-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 8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (CID 69152878) is 8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is C=CCSCC1=CC(C)(C)Nc2c1cccc2-c1ccccc1F.
What is the InChIKey of 8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The InChIKey is BDMFAAQRNWERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNS/c1-4-12-24-14-15-13-21(2,3)23-20-16(15)9-7-10-18(20)17-8-5-6-11-19(17)22/h4-11,13,23H,1,12,14H2,2-3H3.
What are the key properties of 8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
8-(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 8-(2-fluorophenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 69152878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).