1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene

C24H26O2S — CID 3067131

IUPAC1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene
SMILESCSc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C24H26O2S/c1-24(2,20-12-14-23(27-3)15-13-20)18-25-17-19-8-7-11-22(16-19)26-21-9-5-4-6-10-21/h4-16H,17-18H2,1-3H3
InChIKeyKUZYHYFRTSEIMC-UHFFFAOYSA-N
MW378.54 g/mol
LogP6.70
Rot. Bonds8

About 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene

1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene (PubChem CID 3067131) has the molecular formula C24H26O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene.

Molecular Properties

Compound Name1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene
PubChem CID3067131
Molecular FormulaC24H26O2S
Molecular Weight378.54 g/mol
Exact Mass378.17
IUPAC Name1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene
SMILESCSc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C24H26O2S/c1-24(2,20-12-14-23(27-3)15-13-20)18-25-17-19-8-7-11-22(16-19)26-21-9-5-4-6-10-21/h4-16H,17-18H2,1-3H3
InChIKeyKUZYHYFRTSEIMC-UHFFFAOYSA-N
XLogP6.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene?
The IUPAC name of 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene (CID 3067131) is 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene.
What is the SMILES notation for 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene?
The canonical SMILES for 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene is CSc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene?
The InChIKey is KUZYHYFRTSEIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2S/c1-24(2,20-12-14-23(27-3)15-13-20)18-25-17-19-8-7-11-22(16-19)26-21-9-5-4-6-10-21/h4-16H,17-18H2,1-3H3.
What are the key properties of 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene?
1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene has a molecular weight of 378.54 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-3-phenoxybenzene is sourced from PubChem (CID 3067131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).