2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid

C11H20O4S — CID 83174404

IUPAC2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid
SMILESCC(C)OCC(O)CC1(C(=O)O)CCCS1
InChIInChI=1S/C11H20O4S/c1-8(2)15-7-9(12)6-11(10(13)14)4-3-5-16-11/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyNRPQRZYFXCGFBS-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.51
Rot. Bonds6

About 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid

2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid (PubChem CID 83174404) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid
PubChem CID83174404
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid
SMILESCC(C)OCC(O)CC1(C(=O)O)CCCS1
InChIInChI=1S/C11H20O4S/c1-8(2)15-7-9(12)6-11(10(13)14)4-3-5-16-11/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyNRPQRZYFXCGFBS-UHFFFAOYSA-N
XLogP1.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid (CID 83174404) is 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid is CC(C)OCC(O)CC1(C(=O)O)CCCS1.
What is the InChIKey of 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid?
The InChIKey is NRPQRZYFXCGFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-8(2)15-7-9(12)6-11(10(13)14)4-3-5-16-11/h8-9,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid?
2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid has a molecular weight of 248.34 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83174404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).