dimethyl (2S,5R)-thiolane-2,5-dicarboxylate

C8H12O4S — CID 13425807

IUPACdimethyl (2S,5R)-thiolane-2,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)OC)S1
InChIInChI=1S/C8H12O4S/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyUBSQOGXCPUUNJW-OLQVQODUSA-N
MW204.25 g/mol
LogP0.60
Rot. Bonds2

About dimethyl (2S,5R)-thiolane-2,5-dicarboxylate

dimethyl (2S,5R)-thiolane-2,5-dicarboxylate (PubChem CID 13425807) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is dimethyl (2S,5R)-thiolane-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-thiolane-2,5-dicarboxylate
PubChem CID13425807
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namedimethyl (2S,5R)-thiolane-2,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)OC)S1
InChIInChI=1S/C8H12O4S/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyUBSQOGXCPUUNJW-OLQVQODUSA-N
XLogP0.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 77150229
methyl 5-methyl-4-oxothiolane-2-carboxylate
CID 130027968
methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate
CID 126585841
methyl (4S)-4-methylthiolane-2-carboxylate
CID 122533680
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 4-aminothiolane-2-carboxylate
CID 82415389
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-thiolane-2,5-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-thiolane-2,5-dicarboxylate (CID 13425807) is dimethyl (2S,5R)-thiolane-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-thiolane-2,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-thiolane-2,5-dicarboxylate is COC(=O)[C@@H]1CC[C@H](C(=O)OC)S1.
What is the InChIKey of dimethyl (2S,5R)-thiolane-2,5-dicarboxylate?
The InChIKey is UBSQOGXCPUUNJW-OLQVQODUSA-N. The full InChI is InChI=1S/C8H12O4S/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h5-6H,3-4H2,1-2H3/t5-,6+.
What are the key properties of dimethyl (2S,5R)-thiolane-2,5-dicarboxylate?
dimethyl (2S,5R)-thiolane-2,5-dicarboxylate has a molecular weight of 204.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-thiolane-2,5-dicarboxylate is sourced from PubChem (CID 13425807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).