1-oxothiane-4-carboxylic acid

C6H10O3S — CID 68677829

IUPAC1-oxothiane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)CC1
InChIInChI=1S/C6H10O3S/c7-6(8)5-1-3-10(9)4-2-5/h5H,1-4H2,(H,7,8)
InChIKeyGMNLDRKSMPFJRH-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.23
Rot. Bonds1

About 1-oxothiane-4-carboxylic acid

1-oxothiane-4-carboxylic acid (PubChem CID 68677829) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 1-oxothiane-4-carboxylic acid.

Molecular Properties

Compound Name1-oxothiane-4-carboxylic acid
PubChem CID68677829
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name1-oxothiane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)CC1
InChIInChI=1S/C6H10O3S/c7-6(8)5-1-3-10(9)4-2-5/h5H,1-4H2,(H,7,8)
InChIKeyGMNLDRKSMPFJRH-UHFFFAOYSA-N
XLogP0.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxothiane-4-carboxylic acid?
The IUPAC name of 1-oxothiane-4-carboxylic acid (CID 68677829) is 1-oxothiane-4-carboxylic acid.
What is the SMILES notation for 1-oxothiane-4-carboxylic acid?
The canonical SMILES for 1-oxothiane-4-carboxylic acid is O=C(O)C1CCS(=O)CC1.
What is the InChIKey of 1-oxothiane-4-carboxylic acid?
The InChIKey is GMNLDRKSMPFJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c7-6(8)5-1-3-10(9)4-2-5/h5H,1-4H2,(H,7,8).
What are the key properties of 1-oxothiane-4-carboxylic acid?
1-oxothiane-4-carboxylic acid has a molecular weight of 162.21 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxothiane-4-carboxylic acid is sourced from PubChem (CID 68677829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).