1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C25H28O2S — CID 3067203

IUPAC1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCCSc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H28O2S/c1-4-28-24-15-13-21(14-16-24)25(2,3)19-26-18-20-9-8-12-23(17-20)27-22-10-6-5-7-11-22/h5-17H,4,18-19H2,1-3H3
InChIKeyMCVPEKDBCFAICP-UHFFFAOYSA-N
MW392.56 g/mol
LogP7.09
Rot. Bonds9

About 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 3067203) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID3067203
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Name1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCCSc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H28O2S/c1-4-28-24-15-13-21(14-16-24)25(2,3)19-26-18-20-9-8-12-23(17-20)27-22-10-6-5-7-11-22/h5-17H,4,18-19H2,1-3H3
InChIKeyMCVPEKDBCFAICP-UHFFFAOYSA-N
XLogP7.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 3067203) is 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CCSc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is MCVPEKDBCFAICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2S/c1-4-28-24-15-13-21(14-16-24)25(2,3)19-26-18-20-9-8-12-23(17-20)27-22-10-6-5-7-11-22/h5-17H,4,18-19H2,1-3H3.
What are the key properties of 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 392.56 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 3067203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).