2-(2-hydroxyethyl)thiolane-2-carboxylic acid

C7H12O3S — CID 83173849

IUPAC2-(2-hydroxyethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCO)CCCS1
InChIInChI=1S/C7H12O3S/c8-4-3-7(6(9)10)2-1-5-11-7/h8H,1-5H2,(H,9,10)
InChIKeyDKCNJDQBTDLUHV-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.72
Rot. Bonds3

About 2-(2-hydroxyethyl)thiolane-2-carboxylic acid

2-(2-hydroxyethyl)thiolane-2-carboxylic acid (PubChem CID 83173849) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)thiolane-2-carboxylic acid
PubChem CID83173849
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-(2-hydroxyethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCO)CCCS1
InChIInChI=1S/C7H12O3S/c8-4-3-7(6(9)10)2-1-5-11-7/h8H,1-5H2,(H,9,10)
InChIKeyDKCNJDQBTDLUHV-UHFFFAOYSA-N
XLogP0.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2-hydroxyethyl)thiolane-2-carboxylic acid (CID 83173849) is 2-(2-hydroxyethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2-hydroxyethyl)thiolane-2-carboxylic acid is O=C(O)C1(CCO)CCCS1.
What is the InChIKey of 2-(2-hydroxyethyl)thiolane-2-carboxylic acid?
The InChIKey is DKCNJDQBTDLUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-4-3-7(6(9)10)2-1-5-11-7/h8H,1-5H2,(H,9,10).
What are the key properties of 2-(2-hydroxyethyl)thiolane-2-carboxylic acid?
2-(2-hydroxyethyl)thiolane-2-carboxylic acid has a molecular weight of 176.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83173849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).