thiolane-3,4-dicarboxylic acid

C6H8O4S — CID 22094773

IUPACthiolane-3,4-dicarboxylic acid
SMILESO=C(O)C1CSCC1C(=O)O
InChIInChI=1S/C6H8O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)
InChIKeyQRJRXOLVZZPAMV-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.13
Rot. Bonds2

About thiolane-3,4-dicarboxylic acid

thiolane-3,4-dicarboxylic acid (PubChem CID 22094773) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is thiolane-3,4-dicarboxylic acid.

Molecular Properties

Compound Namethiolane-3,4-dicarboxylic acid
PubChem CID22094773
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Namethiolane-3,4-dicarboxylic acid
SMILESO=C(O)C1CSCC1C(=O)O
InChIInChI=1S/C6H8O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)
InChIKeyQRJRXOLVZZPAMV-UHFFFAOYSA-N
XLogP0.13
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 ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of thiolane-3,4-dicarboxylic acid?
The IUPAC name of thiolane-3,4-dicarboxylic acid (CID 22094773) is thiolane-3,4-dicarboxylic acid.
What is the SMILES notation for thiolane-3,4-dicarboxylic acid?
The canonical SMILES for thiolane-3,4-dicarboxylic acid is O=C(O)C1CSCC1C(=O)O.
What is the InChIKey of thiolane-3,4-dicarboxylic acid?
The InChIKey is QRJRXOLVZZPAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10).
What are the key properties of thiolane-3,4-dicarboxylic acid?
thiolane-3,4-dicarboxylic acid has a molecular weight of 176.19 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiolane-3,4-dicarboxylic acid is sourced from PubChem (CID 22094773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).