dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate

C18H16O4S — CID 15263201

IUPACdimethyl 3,3-diphenylthiirane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)SC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4S/c1-21-15(19)18(16(20)22-2)17(23-18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyZLXXAKSGHMIORE-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.76
Rot. Bonds4

About dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate

dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate (PubChem CID 15263201) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-diphenylthiirane-2,2-dicarboxylate
PubChem CID15263201
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Namedimethyl 3,3-diphenylthiirane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)SC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4S/c1-21-15(19)18(16(20)22-2)17(23-18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyZLXXAKSGHMIORE-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate?
The IUPAC name of dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate (CID 15263201) is dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate?
The canonical SMILES for dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)SC1(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate?
The InChIKey is ZLXXAKSGHMIORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-21-15(19)18(16(20)22-2)17(23-18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate?
dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-diphenylthiirane-2,2-dicarboxylate is sourced from PubChem (CID 15263201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).