2,3-dichlorothiolane-2,3-dicarboxylic acid

C6H6Cl2O4S — CID 154108044

IUPAC2,3-dichlorothiolane-2,3-dicarboxylic acid
SMILESO=C(O)C1(Cl)CCSC1(Cl)C(=O)O
InChIInChI=1S/C6H6Cl2O4S/c7-5(3(9)10)1-2-13-6(5,8)4(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyMWDFHTPEHSUFMX-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.21
Rot. Bonds2

About 2,3-dichlorothiolane-2,3-dicarboxylic acid

2,3-dichlorothiolane-2,3-dicarboxylic acid (PubChem CID 154108044) has the molecular formula C6H6Cl2O4S and a molecular weight of 245.08 g/mol. Its IUPAC name is 2,3-dichlorothiolane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2,3-dichlorothiolane-2,3-dicarboxylic acid
PubChem CID154108044
Molecular FormulaC6H6Cl2O4S
Molecular Weight245.08 g/mol
Exact Mass243.94
IUPAC Name2,3-dichlorothiolane-2,3-dicarboxylic acid
SMILESO=C(O)C1(Cl)CCSC1(Cl)C(=O)O
InChIInChI=1S/C6H6Cl2O4S/c7-5(3(9)10)1-2-13-6(5,8)4(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyMWDFHTPEHSUFMX-UHFFFAOYSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichlorothiolane-2,3-dicarboxylic acid?
The IUPAC name of 2,3-dichlorothiolane-2,3-dicarboxylic acid (CID 154108044) is 2,3-dichlorothiolane-2,3-dicarboxylic acid.
What is the SMILES notation for 2,3-dichlorothiolane-2,3-dicarboxylic acid?
The canonical SMILES for 2,3-dichlorothiolane-2,3-dicarboxylic acid is O=C(O)C1(Cl)CCSC1(Cl)C(=O)O.
What is the InChIKey of 2,3-dichlorothiolane-2,3-dicarboxylic acid?
The InChIKey is MWDFHTPEHSUFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O4S/c7-5(3(9)10)1-2-13-6(5,8)4(11)12/h1-2H2,(H,9,10)(H,11,12).
What are the key properties of 2,3-dichlorothiolane-2,3-dicarboxylic acid?
2,3-dichlorothiolane-2,3-dicarboxylic acid has a molecular weight of 245.08 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichlorothiolane-2,3-dicarboxylic acid is sourced from PubChem (CID 154108044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).