diethyl thiolane-2,3-dicarboxylate

C10H16O4S — CID 123970423

IUPACdiethyl thiolane-2,3-dicarboxylate
SMILESCCOC(=O)C1CCSC1C(=O)OCC
InChIInChI=1S/C10H16O4S/c1-3-13-9(11)7-5-6-15-8(7)10(12)14-4-2/h7-8H,3-6H2,1-2H3
InChIKeyBQFKJQWTTGFPAK-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.23
Rot. Bonds4

About diethyl thiolane-2,3-dicarboxylate

diethyl thiolane-2,3-dicarboxylate (PubChem CID 123970423) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is diethyl thiolane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl thiolane-2,3-dicarboxylate
PubChem CID123970423
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namediethyl thiolane-2,3-dicarboxylate
SMILESCCOC(=O)C1CCSC1C(=O)OCC
InChIInChI=1S/C10H16O4S/c1-3-13-9(11)7-5-6-15-8(7)10(12)14-4-2/h7-8H,3-6H2,1-2H3
InChIKeyBQFKJQWTTGFPAK-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2S,3R)-4,4-dimethylthietane-2,3-dicarboxylate
CID 134994393
Methyl 2,5-anhydro-3-deoxy-3-(methoxycarbonyl)-2-thiopent-4-ulosonate
CID 2777656
2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
1-O-ethyl 4-O-methyl (2S,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate
CID 10978331
1-O-ethyl 4-O-methyl (2R,3S)-2-methoxycarbonylsulfanyl-3-methylbutanedioate
CID 11139986
4-Thia-heptane-1,2,6,7-tetracarboxylic acid tetrapentyl ester
CID 129659602
Diethyl thiolane-3,4-dicarboxylate
CID 275347
Ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
CID 71437330
Ethyl 2-(tetrahydrothiophen-3-yl)acetate
CID 14962806
4-Tert-butyl 1-methyl 2-[2-(methylsulfanyl)ethyl]butanedioate
CID 18361036
4-(2-Methylpentoxycarbonyl)thiolane-3-carboxylic acid
CID 18952885
4-Hexoxycarbonylthiolane-3-carboxylic acid
CID 18952978

Frequently Asked Questions

What is the IUPAC name of diethyl thiolane-2,3-dicarboxylate?
The IUPAC name of diethyl thiolane-2,3-dicarboxylate (CID 123970423) is diethyl thiolane-2,3-dicarboxylate.
What is the SMILES notation for diethyl thiolane-2,3-dicarboxylate?
The canonical SMILES for diethyl thiolane-2,3-dicarboxylate is CCOC(=O)C1CCSC1C(=O)OCC.
What is the InChIKey of diethyl thiolane-2,3-dicarboxylate?
The InChIKey is BQFKJQWTTGFPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-3-13-9(11)7-5-6-15-8(7)10(12)14-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of diethyl thiolane-2,3-dicarboxylate?
diethyl thiolane-2,3-dicarboxylate has a molecular weight of 232.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl thiolane-2,3-dicarboxylate is sourced from PubChem (CID 123970423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).