4-(hydroxymethyl)thiane-4-carboxylic acid

C7H12O3S — CID 83827644

IUPAC4-(hydroxymethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CO)CCSCC1
InChIInChI=1S/C7H12O3S/c8-5-7(6(9)10)1-3-11-4-2-7/h8H,1-5H2,(H,9,10)
InChIKeyOBTUDYJGSCDWFY-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.58
Rot. Bonds2

About 4-(hydroxymethyl)thiane-4-carboxylic acid

4-(hydroxymethyl)thiane-4-carboxylic acid (PubChem CID 83827644) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-(hydroxymethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)thiane-4-carboxylic acid
PubChem CID83827644
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name4-(hydroxymethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CO)CCSCC1
InChIInChI=1S/C7H12O3S/c8-5-7(6(9)10)1-3-11-4-2-7/h8H,1-5H2,(H,9,10)
InChIKeyOBTUDYJGSCDWFY-UHFFFAOYSA-N
XLogP0.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)thiane-4-carboxylic acid?
The IUPAC name of 4-(hydroxymethyl)thiane-4-carboxylic acid (CID 83827644) is 4-(hydroxymethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(hydroxymethyl)thiane-4-carboxylic acid?
The canonical SMILES for 4-(hydroxymethyl)thiane-4-carboxylic acid is O=C(O)C1(CO)CCSCC1.
What is the InChIKey of 4-(hydroxymethyl)thiane-4-carboxylic acid?
The InChIKey is OBTUDYJGSCDWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-5-7(6(9)10)1-3-11-4-2-7/h8H,1-5H2,(H,9,10).
What are the key properties of 4-(hydroxymethyl)thiane-4-carboxylic acid?
4-(hydroxymethyl)thiane-4-carboxylic acid has a molecular weight of 176.24 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 83827644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).