3-(2-hydroxypropyl)thiolane-3-carboxylic acid

C8H14O3S — CID 115018284

IUPAC3-(2-hydroxypropyl)thiolane-3-carboxylic acid
SMILESCC(O)CC1(C(=O)O)CCSC1
InChIInChI=1S/C8H14O3S/c1-6(9)4-8(7(10)11)2-3-12-5-8/h6,9H,2-5H2,1H3,(H,10,11)
InChIKeyKHMZLIBSWXHUAG-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.97
Rot. Bonds3

About 3-(2-hydroxypropyl)thiolane-3-carboxylic acid

3-(2-hydroxypropyl)thiolane-3-carboxylic acid (PubChem CID 115018284) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxypropyl)thiolane-3-carboxylic acid
PubChem CID115018284
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3-(2-hydroxypropyl)thiolane-3-carboxylic acid
SMILESCC(O)CC1(C(=O)O)CCSC1
InChIInChI=1S/C8H14O3S/c1-6(9)4-8(7(10)11)2-3-12-5-8/h6,9H,2-5H2,1H3,(H,10,11)
InChIKeyKHMZLIBSWXHUAG-UHFFFAOYSA-N
XLogP0.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)thiolane-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxypropyl)thiolane-3-carboxylic acid (CID 115018284) is 3-(2-hydroxypropyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxypropyl)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxypropyl)thiolane-3-carboxylic acid is CC(O)CC1(C(=O)O)CCSC1.
What is the InChIKey of 3-(2-hydroxypropyl)thiolane-3-carboxylic acid?
The InChIKey is KHMZLIBSWXHUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6(9)4-8(7(10)11)2-3-12-5-8/h6,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-(2-hydroxypropyl)thiolane-3-carboxylic acid?
3-(2-hydroxypropyl)thiolane-3-carboxylic acid has a molecular weight of 190.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 115018284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).