ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate

C22H22O5S2 — CID 11575588

IUPACethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSCc2ccccc2)OC(=O)C(=O)C1SCc1ccccc1
InChIInChI=1S/C22H22O5S2/c1-2-26-21(25)22(15-28-13-16-9-5-3-6-10-16)19(18(23)20(24)27-22)29-14-17-11-7-4-8-12-17/h3-12,19H,2,13-15H2,1H3
InChIKeyYREYMBWJGBZWBS-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.65
Rot. Bonds9

About ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate

ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate (PubChem CID 11575588) has the molecular formula C22H22O5S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate
PubChem CID11575588
Molecular FormulaC22H22O5S2
Molecular Weight430.55 g/mol
Exact Mass430.09
IUPAC Nameethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSCc2ccccc2)OC(=O)C(=O)C1SCc1ccccc1
InChIInChI=1S/C22H22O5S2/c1-2-26-21(25)22(15-28-13-16-9-5-3-6-10-16)19(18(23)20(24)27-22)29-14-17-11-7-4-8-12-17/h3-12,19H,2,13-15H2,1H3
InChIKeyYREYMBWJGBZWBS-UHFFFAOYSA-N
XLogP3.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate?
The IUPAC name of ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate (CID 11575588) is ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate is CCOC(=O)C1(CSCc2ccccc2)OC(=O)C(=O)C1SCc1ccccc1.
What is the InChIKey of ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate?
The InChIKey is YREYMBWJGBZWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S2/c1-2-26-21(25)22(15-28-13-16-9-5-3-6-10-16)19(18(23)20(24)27-22)29-14-17-11-7-4-8-12-17/h3-12,19H,2,13-15H2,1H3.
What are the key properties of ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate?
ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate is sourced from PubChem (CID 11575588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).