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

C26H26FNS — CID 69153294

IUPAC8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCC1(C)C=C(CSCCc2ccccc2)c2cccc(-c3ccccc3F)c2N1
InChIInChI=1S/C26H26FNS/c1-26(2)17-20(18-29-16-15-19-9-4-3-5-10-19)21-12-8-13-23(25(21)28-26)22-11-6-7-14-24(22)27/h3-14,17,28H,15-16,18H2,1-2H3
InChIKeyZWWWDVRXOASUNH-UHFFFAOYSA-N
MW403.57 g/mol
LogP7.06
Rot. Bonds6

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

8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (PubChem CID 69153294) has the molecular formula C26H26FNS and a molecular weight of 403.57 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
PubChem CID69153294
Molecular FormulaC26H26FNS
Molecular Weight403.57 g/mol
Exact Mass403.18
IUPAC Name8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCC1(C)C=C(CSCCc2ccccc2)c2cccc(-c3ccccc3F)c2N1
InChIInChI=1S/C26H26FNS/c1-26(2)17-20(18-29-16-15-19-9-4-3-5-10-19)21-12-8-13-23(25(21)28-26)22-11-6-7-14-24(22)27/h3-14,17,28H,15-16,18H2,1-2H3
InChIKeyZWWWDVRXOASUNH-UHFFFAOYSA-N
XLogP7.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (CID 69153294) is 8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is CC1(C)C=C(CSCCc2ccccc2)c2cccc(-c3ccccc3F)c2N1.
What is the InChIKey of 8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The InChIKey is ZWWWDVRXOASUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNS/c1-26(2)17-20(18-29-16-15-19-9-4-3-5-10-19)21-12-8-13-23(25(21)28-26)22-11-6-7-14-24(22)27/h3-14,17,28H,15-16,18H2,1-2H3.
What are the key properties of 8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
8-(2-fluorophenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline has a molecular weight of 403.57 g/mol, XLogP of 7.06, 6 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-(2-phenylethylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 69153294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).