1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene

C20H17FOS — CID 139249063

IUPAC1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene
SMILESCOc1ccc(Sc2cc(C)cc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C20H17FOS/c1-14-11-16(15-3-5-17(21)6-4-15)13-20(12-14)23-19-9-7-18(22-2)8-10-19/h3-13H,1-2H3
InChIKeyKFLVLGLMXBYPRX-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.96
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene

1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene (PubChem CID 139249063) has the molecular formula C20H17FOS and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene
PubChem CID139249063
Molecular FormulaC20H17FOS
Molecular Weight324.42 g/mol
Exact Mass324.10
IUPAC Name1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene
SMILESCOc1ccc(Sc2cc(C)cc(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C20H17FOS/c1-14-11-16(15-3-5-17(21)6-4-15)13-20(12-14)23-19-9-7-18(22-2)8-10-19/h3-13H,1-2H3
InChIKeyKFLVLGLMXBYPRX-UHFFFAOYSA-N
XLogP5.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene (CID 139249063) is 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene is COc1ccc(Sc2cc(C)cc(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene?
The InChIKey is KFLVLGLMXBYPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FOS/c1-14-11-16(15-3-5-17(21)6-4-15)13-20(12-14)23-19-9-7-18(22-2)8-10-19/h3-13H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene?
1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene has a molecular weight of 324.42 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene is sourced from PubChem (CID 139249063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).