(2S)-thiolane-2-carboxylic acid

C5H8O2S — CID 643423

IUPAC(2S)-thiolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCS1
InChIInChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
InChIKeyMZOYMQRKTJRHGJ-BYPYZUCNSA-N
MW132.18 g/mol
LogP0.97
Rot. Bonds1

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

(2S)-thiolane-2-carboxylic acid (PubChem CID 643423) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is (2S)-thiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-thiolane-2-carboxylic acid
PubChem CID643423
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name(2S)-thiolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCS1
InChIInChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
InChIKeyMZOYMQRKTJRHGJ-BYPYZUCNSA-N
XLogP0.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-thiolane-2-carboxylic acid?
The IUPAC name of (2S)-thiolane-2-carboxylic acid (CID 643423) is (2S)-thiolane-2-carboxylic acid.
What is the SMILES notation for (2S)-thiolane-2-carboxylic acid?
The canonical SMILES for (2S)-thiolane-2-carboxylic acid is O=C(O)[C@@H]1CCCS1.
What is the InChIKey of (2S)-thiolane-2-carboxylic acid?
The InChIKey is MZOYMQRKTJRHGJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1.
What are the key properties of (2S)-thiolane-2-carboxylic acid?
(2S)-thiolane-2-carboxylic acid has a molecular weight of 132.18 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-thiolane-2-carboxylic acid is sourced from PubChem (CID 643423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).