dibenzyl thiolane-2,5-dicarboxylate

C20H20O4S — CID 14993194

IUPACdibenzyl thiolane-2,5-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CCC(C(=O)OCc2ccccc2)S1
InChIInChI=1S/C20H20O4S/c21-19(23-13-15-7-3-1-4-8-15)17-11-12-18(25-17)20(22)24-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyMRYKDAUSRHQCJQ-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.74
Rot. Bonds6

About dibenzyl thiolane-2,5-dicarboxylate

dibenzyl thiolane-2,5-dicarboxylate (PubChem CID 14993194) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is dibenzyl thiolane-2,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl thiolane-2,5-dicarboxylate
PubChem CID14993194
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Namedibenzyl thiolane-2,5-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CCC(C(=O)OCc2ccccc2)S1
InChIInChI=1S/C20H20O4S/c21-19(23-13-15-7-3-1-4-8-15)17-11-12-18(25-17)20(22)24-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyMRYKDAUSRHQCJQ-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
benzyl 1,3-dithiane-2-carboxylate
CID 21464099
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104

Frequently Asked Questions

What is the IUPAC name of dibenzyl thiolane-2,5-dicarboxylate?
The IUPAC name of dibenzyl thiolane-2,5-dicarboxylate (CID 14993194) is dibenzyl thiolane-2,5-dicarboxylate.
What is the SMILES notation for dibenzyl thiolane-2,5-dicarboxylate?
The canonical SMILES for dibenzyl thiolane-2,5-dicarboxylate is O=C(OCc1ccccc1)C1CCC(C(=O)OCc2ccccc2)S1.
What is the InChIKey of dibenzyl thiolane-2,5-dicarboxylate?
The InChIKey is MRYKDAUSRHQCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c21-19(23-13-15-7-3-1-4-8-15)17-11-12-18(25-17)20(22)24-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2.
What are the key properties of dibenzyl thiolane-2,5-dicarboxylate?
dibenzyl thiolane-2,5-dicarboxylate has a molecular weight of 356.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl thiolane-2,5-dicarboxylate is sourced from PubChem (CID 14993194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).