(2R,5R)-thiolane-2,5-dicarboxylic acid

C6H8O4S — CID 821524

IUPAC(2R,5R)-thiolane-2,5-dicarboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](C(=O)O)S1
InChIInChI=1S/C6H8O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1
InChIKeyVZKPHLAASBCFGX-QWWZWVQMSA-N
MW176.19 g/mol
LogP0.42
Rot. Bonds2

About (2R,5R)-thiolane-2,5-dicarboxylic acid

(2R,5R)-thiolane-2,5-dicarboxylic acid (PubChem CID 821524) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is (2R,5R)-thiolane-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(2R,5R)-thiolane-2,5-dicarboxylic acid
PubChem CID821524
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name(2R,5R)-thiolane-2,5-dicarboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](C(=O)O)S1
InChIInChI=1S/C6H8O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1
InChIKeyVZKPHLAASBCFGX-QWWZWVQMSA-N
XLogP0.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-thiolane-2,5-dicarboxylic acid?
The IUPAC name of (2R,5R)-thiolane-2,5-dicarboxylic acid (CID 821524) is (2R,5R)-thiolane-2,5-dicarboxylic acid.
What is the SMILES notation for (2R,5R)-thiolane-2,5-dicarboxylic acid?
The canonical SMILES for (2R,5R)-thiolane-2,5-dicarboxylic acid is O=C(O)[C@H]1CC[C@H](C(=O)O)S1.
What is the InChIKey of (2R,5R)-thiolane-2,5-dicarboxylic acid?
The InChIKey is VZKPHLAASBCFGX-QWWZWVQMSA-N. The full InChI is InChI=1S/C6H8O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1.
What are the key properties of (2R,5R)-thiolane-2,5-dicarboxylic acid?
(2R,5R)-thiolane-2,5-dicarboxylic acid has a molecular weight of 176.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-thiolane-2,5-dicarboxylic acid is sourced from PubChem (CID 821524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).