2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid

C9H16O4S — CID 83173941

IUPAC2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid
SMILESCOCC(O)CC1(C(=O)O)CCCS1
InChIInChI=1S/C9H16O4S/c1-13-6-7(10)5-9(8(11)12)3-2-4-14-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyJXCKSEVRSABITM-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.73
Rot. Bonds5

About 2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid

2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid (PubChem CID 83173941) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid
PubChem CID83173941
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid
SMILESCOCC(O)CC1(C(=O)O)CCCS1
InChIInChI=1S/C9H16O4S/c1-13-6-7(10)5-9(8(11)12)3-2-4-14-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyJXCKSEVRSABITM-UHFFFAOYSA-N
XLogP0.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.73
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-methoxypropyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid (CID 83173941) is 2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid is COCC(O)CC1(C(=O)O)CCCS1.
What is the InChIKey of 2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid?
The InChIKey is JXCKSEVRSABITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-13-6-7(10)5-9(8(11)12)3-2-4-14-9/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid?
2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83173941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).