2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid

C5H8O4S — CID 57320809

IUPAC2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid
SMILESO=C(O)C1CSC(CO)O1
InChIInChI=1S/C5H8O4S/c6-1-4-9-3(2-10-4)5(7)8/h3-4,6H,1-2H2,(H,7,8)
InChIKeyBMCKMUNFXBQGFK-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.48
Rot. Bonds2

About 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid

2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid (PubChem CID 57320809) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid
PubChem CID57320809
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid
SMILESO=C(O)C1CSC(CO)O1
InChIInChI=1S/C5H8O4S/c6-1-4-9-3(2-10-4)5(7)8/h3-4,6H,1-2H2,(H,7,8)
InChIKeyBMCKMUNFXBQGFK-UHFFFAOYSA-N
XLogP-0.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid (CID 57320809) is 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid is O=C(O)C1CSC(CO)O1.
What is the InChIKey of 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid?
The InChIKey is BMCKMUNFXBQGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c6-1-4-9-3(2-10-4)5(7)8/h3-4,6H,1-2H2,(H,7,8).
What are the key properties of 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid?
2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid has a molecular weight of 164.18 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1,3-oxathiolane-5-carboxylic acid is sourced from PubChem (CID 57320809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).