2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid

C8H14O4S — CID 83173309

IUPAC2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC(O)CO)CCCS1
InChIInChI=1S/C8H14O4S/c9-5-6(10)4-8(7(11)12)2-1-3-13-8/h6,9-10H,1-5H2,(H,11,12)
InChIKeyDKIGPYMFGCUWCZ-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.08
Rot. Bonds4

About 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid

2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid (PubChem CID 83173309) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid
PubChem CID83173309
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CC(O)CO)CCCS1
InChIInChI=1S/C8H14O4S/c9-5-6(10)4-8(7(11)12)2-1-3-13-8/h6,9-10H,1-5H2,(H,11,12)
InChIKeyDKIGPYMFGCUWCZ-UHFFFAOYSA-N
XLogP0.08
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid (CID 83173309) is 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid is O=C(O)C1(CC(O)CO)CCCS1.
What is the InChIKey of 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid?
The InChIKey is DKIGPYMFGCUWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c9-5-6(10)4-8(7(11)12)2-1-3-13-8/h6,9-10H,1-5H2,(H,11,12).
What are the key properties of 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid?
2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid has a molecular weight of 206.26 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83173309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).