1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene

C21H20O2S — CID 50916407

IUPAC1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene
SMILESCOc1ccc(-c2cccc(-c3ccc(OC)cc3)c2SC)cc1
InChIInChI=1S/C21H20O2S/c1-22-17-11-7-15(8-12-17)19-5-4-6-20(21(19)24-3)16-9-13-18(23-2)14-10-16/h4-14H,1-3H3
InChIKeyDZTWQPUJXIEBAT-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.76
Rot. Bonds5

About 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene

1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene (PubChem CID 50916407) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene
PubChem CID50916407
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene
SMILESCOc1ccc(-c2cccc(-c3ccc(OC)cc3)c2SC)cc1
InChIInChI=1S/C21H20O2S/c1-22-17-11-7-15(8-12-17)19-5-4-6-20(21(19)24-3)16-9-13-18(23-2)14-10-16/h4-14H,1-3H3
InChIKeyDZTWQPUJXIEBAT-UHFFFAOYSA-N
XLogP5.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene
CID 87488450
1,2-difluoro-3-(4-methoxyphenyl)benzene
CID 59532996
1-(4-methoxyphenyl)-5-(4-methylphenyl)naphthalene
CID 142669243
2-[[2-hydroxy-3-(4-methoxyphenyl)phenyl]disulfanyl]-6-(4-methoxyphenyl)phenol
CID 161150699
2-(4-methoxyphenyl)-6-methylaniline
CID 172649945
1,2,3,4,5-pentafluoro-6-[2-(4-methoxyphenyl)phenyl]benzene
CID 139240862
[2,3-bis(4-methoxyphenyl)phenyl]boronic acid
CID 175811193
4-[2-(4-methoxyphenyl)phenyl]pyridine
CID 173342516
1-ethyl-2,3-bis(4-methoxyphenyl)benzene
CID 54211857
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenylbenzene
CID 173189759
1-tert-butyl-2-(4-methoxyphenyl)benzene
CID 58663059
2-(4-methoxyphenyl)-N-methylaniline
CID 12555620

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene?
The IUPAC name of 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene (CID 50916407) is 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene is COc1ccc(-c2cccc(-c3ccc(OC)cc3)c2SC)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene?
The InChIKey is DZTWQPUJXIEBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c1-22-17-11-7-15(8-12-17)19-5-4-6-20(21(19)24-3)16-9-13-18(23-2)14-10-16/h4-14H,1-3H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene?
1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene has a molecular weight of 336.46 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene is sourced from PubChem (CID 50916407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).