thiane-2,2,3-tricarboxylic acid

C8H10O6S — CID 175727801

IUPACthiane-2,2,3-tricarboxylic acid
SMILESO=C(O)C1CCCSC1(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O6S/c9-5(10)4-2-1-3-15-8(4,6(11)12)7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyDPYTVCKJJOSHHE-UHFFFAOYSA-N
MW234.23 g/mol
LogP0.12
Rot. Bonds3

About thiane-2,2,3-tricarboxylic acid

thiane-2,2,3-tricarboxylic acid (PubChem CID 175727801) has the molecular formula C8H10O6S and a molecular weight of 234.23 g/mol. Its IUPAC name is thiane-2,2,3-tricarboxylic acid.

Molecular Properties

Compound Namethiane-2,2,3-tricarboxylic acid
PubChem CID175727801
Molecular FormulaC8H10O6S
Molecular Weight234.23 g/mol
Exact Mass234.02
IUPAC Namethiane-2,2,3-tricarboxylic acid
SMILESO=C(O)C1CCCSC1(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O6S/c9-5(10)4-2-1-3-15-8(4,6(11)12)7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyDPYTVCKJJOSHHE-UHFFFAOYSA-N
XLogP0.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiane-2,2,3-tricarboxylic acid?
The IUPAC name of thiane-2,2,3-tricarboxylic acid (CID 175727801) is thiane-2,2,3-tricarboxylic acid.
What is the SMILES notation for thiane-2,2,3-tricarboxylic acid?
The canonical SMILES for thiane-2,2,3-tricarboxylic acid is O=C(O)C1CCCSC1(C(=O)O)C(=O)O.
What is the InChIKey of thiane-2,2,3-tricarboxylic acid?
The InChIKey is DPYTVCKJJOSHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S/c9-5(10)4-2-1-3-15-8(4,6(11)12)7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of thiane-2,2,3-tricarboxylic acid?
thiane-2,2,3-tricarboxylic acid has a molecular weight of 234.23 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiane-2,2,3-tricarboxylic acid is sourced from PubChem (CID 175727801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).