4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene

C21H19FOS — CID 58020081

IUPAC4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene
SMILESCOc1ccc(Cc2ccc(F)cc2)cc1-c1cccc(SC)c1
InChIInChI=1S/C21H19FOS/c1-23-21-11-8-16(12-15-6-9-18(22)10-7-15)13-20(21)17-4-3-5-19(14-17)24-2/h3-11,13-14H,12H2,1-2H3
InChIKeyXMKUUZVRAFFVJM-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.81
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene

4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene (PubChem CID 58020081) has the molecular formula C21H19FOS and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene
PubChem CID58020081
Molecular FormulaC21H19FOS
Molecular Weight338.45 g/mol
Exact Mass338.11
IUPAC Name4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene
SMILESCOc1ccc(Cc2ccc(F)cc2)cc1-c1cccc(SC)c1
InChIInChI=1S/C21H19FOS/c1-23-21-11-8-16(12-15-6-9-18(22)10-7-15)13-20(21)17-4-3-5-19(14-17)24-2/h3-11,13-14H,12H2,1-2H3
InChIKeyXMKUUZVRAFFVJM-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene (CID 58020081) is 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene is COc1ccc(Cc2ccc(F)cc2)cc1-c1cccc(SC)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene?
The InChIKey is XMKUUZVRAFFVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FOS/c1-23-21-11-8-16(12-15-6-9-18(22)10-7-15)13-20(21)17-4-3-5-19(14-17)24-2/h3-11,13-14H,12H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene?
4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene has a molecular weight of 338.45 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-methoxy-2-(3-methylsulfanylphenyl)benzene is sourced from PubChem (CID 58020081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).