2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol

C21H20O3S — CID 11725566

IUPAC2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol
SMILESCOc1ccc(-c2cc(C)cc(Sc3ccccc3)c2O)cc1OC
InChIInChI=1S/C21H20O3S/c1-14-11-17(15-9-10-18(23-2)19(13-15)24-3)21(22)20(12-14)25-16-7-5-4-6-8-16/h4-13,22H,1-3H3
InChIKeyOHNZQWYSPZNDPJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.54
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol

2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol (PubChem CID 11725566) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol
PubChem CID11725566
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol
SMILESCOc1ccc(-c2cc(C)cc(Sc3ccccc3)c2O)cc1OC
InChIInChI=1S/C21H20O3S/c1-14-11-17(15-9-10-18(23-2)19(13-15)24-3)21(22)20(12-14)25-16-7-5-4-6-8-16/h4-13,22H,1-3H3
InChIKeyOHNZQWYSPZNDPJ-UHFFFAOYSA-N
XLogP5.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol (CID 11725566) is 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol is COc1ccc(-c2cc(C)cc(Sc3ccccc3)c2O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol?
The InChIKey is OHNZQWYSPZNDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-14-11-17(15-9-10-18(23-2)19(13-15)24-3)21(22)20(12-14)25-16-7-5-4-6-8-16/h4-13,22H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol?
2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol has a molecular weight of 352.46 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-methyl-6-phenylsulfanylphenol is sourced from PubChem (CID 11725566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).