1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene

C26H22O3S2 — CID 57107348

IUPAC1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene
SMILESc1ccc(COSc2ccccc2Oc2ccccc2SOCc2ccccc2)cc1
InChIInChI=1S/C26H22O3S2/c1-3-11-21(12-4-1)19-27-30-25-17-9-7-15-23(25)29-24-16-8-10-18-26(24)31-28-20-22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeyMGMSXNYRUCMKNY-UHFFFAOYSA-N
MW446.59 g/mol
LogP7.93
Rot. Bonds10

About 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene

1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene (PubChem CID 57107348) has the molecular formula C26H22O3S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene.

Molecular Properties

Compound Name1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene
PubChem CID57107348
Molecular FormulaC26H22O3S2
Molecular Weight446.59 g/mol
Exact Mass446.10
IUPAC Name1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene
SMILESc1ccc(COSc2ccccc2Oc2ccccc2SOCc2ccccc2)cc1
InChIInChI=1S/C26H22O3S2/c1-3-11-21(12-4-1)19-27-30-25-17-9-7-15-23(25)29-24-16-8-10-18-26(24)31-28-20-22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeyMGMSXNYRUCMKNY-UHFFFAOYSA-N
XLogP7.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene?
The IUPAC name of 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene (CID 57107348) is 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene.
What is the SMILES notation for 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene?
The canonical SMILES for 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene is c1ccc(COSc2ccccc2Oc2ccccc2SOCc2ccccc2)cc1.
What is the InChIKey of 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene?
The InChIKey is MGMSXNYRUCMKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O3S2/c1-3-11-21(12-4-1)19-27-30-25-17-9-7-15-23(25)29-24-16-8-10-18-26(24)31-28-20-22-13-5-2-6-14-22/h1-18H,19-20H2.
What are the key properties of 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene?
1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene has a molecular weight of 446.59 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxysulfanyl-2-(2-phenylmethoxysulfanylphenoxy)benzene is sourced from PubChem (CID 57107348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).