1-(2-benzylsulfanylethoxy)-4-phenoxybenzene

C21H20O2S — CID 11002213

IUPAC1-(2-benzylsulfanylethoxy)-4-phenoxybenzene
SMILESc1ccc(CSCCOc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C21H20O2S/c1-3-7-18(8-4-1)17-24-16-15-22-19-11-13-21(14-12-19)23-20-9-5-2-6-10-20/h1-14H,15-17H2
InChIKeyZGANUFZIVOUJTQ-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.79
Rot. Bonds8

About 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene

1-(2-benzylsulfanylethoxy)-4-phenoxybenzene (PubChem CID 11002213) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene.

Molecular Properties

Compound Name1-(2-benzylsulfanylethoxy)-4-phenoxybenzene
PubChem CID11002213
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name1-(2-benzylsulfanylethoxy)-4-phenoxybenzene
SMILESc1ccc(CSCCOc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C21H20O2S/c1-3-7-18(8-4-1)17-24-16-15-22-19-11-13-21(14-12-19)23-20-9-5-2-6-10-20/h1-14H,15-17H2
InChIKeyZGANUFZIVOUJTQ-UHFFFAOYSA-N
XLogP5.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene?
The IUPAC name of 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene (CID 11002213) is 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene.
What is the SMILES notation for 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene?
The canonical SMILES for 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene is c1ccc(CSCCOc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene?
The InChIKey is ZGANUFZIVOUJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c1-3-7-18(8-4-1)17-24-16-15-22-19-11-13-21(14-12-19)23-20-9-5-2-6-10-20/h1-14H,15-17H2.
What are the key properties of 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene?
1-(2-benzylsulfanylethoxy)-4-phenoxybenzene has a molecular weight of 336.46 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethoxy)-4-phenoxybenzene is sourced from PubChem (CID 11002213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).