2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane

C18H18O4S3 — CID 89314032

IUPAC2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane
SMILESO=S(=O)(c1ccccc1SCC1CO1)c1ccccc1SCC1CO1
InChIInChI=1S/C18H18O4S3/c19-25(20,17-7-3-1-5-15(17)23-11-13-9-21-13)18-8-4-2-6-16(18)24-12-14-10-22-14/h1-8,13-14H,9-12H2
InChIKeyQOZDEQAAJLKOFD-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.50
Rot. Bonds8

About 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane

2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane (PubChem CID 89314032) has the molecular formula C18H18O4S3 and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane.

Molecular Properties

Compound Name2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane
PubChem CID89314032
Molecular FormulaC18H18O4S3
Molecular Weight394.54 g/mol
Exact Mass394.04
IUPAC Name2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane
SMILESO=S(=O)(c1ccccc1SCC1CO1)c1ccccc1SCC1CO1
InChIInChI=1S/C18H18O4S3/c19-25(20,17-7-3-1-5-15(17)23-11-13-9-21-13)18-8-4-2-6-16(18)24-12-14-10-22-14/h1-8,13-14H,9-12H2
InChIKeyQOZDEQAAJLKOFD-UHFFFAOYSA-N
XLogP3.50
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane?
The IUPAC name of 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane (CID 89314032) is 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane.
What is the SMILES notation for 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane?
The canonical SMILES for 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane is O=S(=O)(c1ccccc1SCC1CO1)c1ccccc1SCC1CO1.
What is the InChIKey of 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane?
The InChIKey is QOZDEQAAJLKOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S3/c19-25(20,17-7-3-1-5-15(17)23-11-13-9-21-13)18-8-4-2-6-16(18)24-12-14-10-22-14/h1-8,13-14H,9-12H2.
What are the key properties of 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane?
2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane has a molecular weight of 394.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(oxiran-2-ylmethylsulfanyl)phenyl]sulfonylphenyl]sulfanylmethyl]oxirane is sourced from PubChem (CID 89314032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).