8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline

C18H16FNOS — CID 1232493

IUPAC8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline
SMILESCOc1ccc(CSc2cccc3ccc(C)nc23)cc1F
InChIInChI=1S/C18H16FNOS/c1-12-6-8-14-4-3-5-17(18(14)20-12)22-11-13-7-9-16(21-2)15(19)10-13/h3-10H,11H2,1-2H3
InChIKeyZJLAKOYWUBMAHW-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.98
Rot. Bonds4

About 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline

8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline (PubChem CID 1232493) has the molecular formula C18H16FNOS and a molecular weight of 313.40 g/mol. Its IUPAC name is 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline.

Molecular Properties

Compound Name8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline
PubChem CID1232493
Molecular FormulaC18H16FNOS
Molecular Weight313.40 g/mol
Exact Mass313.09
IUPAC Name8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline
SMILESCOc1ccc(CSc2cccc3ccc(C)nc23)cc1F
InChIInChI=1S/C18H16FNOS/c1-12-6-8-14-4-3-5-17(18(14)20-12)22-11-13-7-9-16(21-2)15(19)10-13/h3-10H,11H2,1-2H3
InChIKeyZJLAKOYWUBMAHW-UHFFFAOYSA-N
XLogP4.98
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline?
The IUPAC name of 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline (CID 1232493) is 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline.
What is the SMILES notation for 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline?
The canonical SMILES for 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline is COc1ccc(CSc2cccc3ccc(C)nc23)cc1F.
What is the InChIKey of 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline?
The InChIKey is ZJLAKOYWUBMAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNOS/c1-12-6-8-14-4-3-5-17(18(14)20-12)22-11-13-7-9-16(21-2)15(19)10-13/h3-10H,11H2,1-2H3.
What are the key properties of 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline?
8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline has a molecular weight of 313.40 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-2-methylquinoline is sourced from PubChem (CID 1232493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).