diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate

C10H16O6S2 — CID 24749363

IUPACdiethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate
SMILESCCOC(=O)[C@@]1(O)CS[C@](O)(C(=O)OCC)CS1
InChIInChI=1S/C10H16O6S2/c1-3-15-7(11)9(13)5-18-10(14,6-17-9)8(12)16-4-2/h13-14H,3-6H2,1-2H3/t9-,10+
InChIKeyHEPGDTBVAQJAOL-AOOOYVTPSA-N
MW296.37 g/mol
LogP-0.03
Rot. Bonds4

About diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate

diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate (PubChem CID 24749363) has the molecular formula C10H16O6S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate
PubChem CID24749363
Molecular FormulaC10H16O6S2
Molecular Weight296.37 g/mol
Exact Mass296.04
IUPAC Namediethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate
SMILESCCOC(=O)[C@@]1(O)CS[C@](O)(C(=O)OCC)CS1
InChIInChI=1S/C10H16O6S2/c1-3-15-7(11)9(13)5-18-10(14,6-17-9)8(12)16-4-2/h13-14H,3-6H2,1-2H3/t9-,10+
InChIKeyHEPGDTBVAQJAOL-AOOOYVTPSA-N
XLogP-0.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-acetyl-2,5-dihydroxy-1,4-dithiane-2-carboxylate
CID 71142412
ethyl 2-methyl-1,3-dithiane-2-carboxylate
CID 13497642
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate
CID 11758843
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819
diethyl 2-propylcyclopropane-1,1-dicarboxylate
CID 14811904
(4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid
CID 124638730
ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 11735992
ethyl 3-(ethylamino)thiolane-3-carboxylate
CID 60788380
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate (CID 24749363) is diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate is CCOC(=O)[C@@]1(O)CS[C@](O)(C(=O)OCC)CS1.
What is the InChIKey of diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate?
The InChIKey is HEPGDTBVAQJAOL-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H16O6S2/c1-3-15-7(11)9(13)5-18-10(14,6-17-9)8(12)16-4-2/h13-14H,3-6H2,1-2H3/t9-,10+.
What are the key properties of diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate?
diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate has a molecular weight of 296.37 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate is sourced from PubChem (CID 24749363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).