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

C10H18O4S — CID 83174403

IUPAC2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid
SMILESCCOCC(O)CC1(C(=O)O)CCCS1
InChIInChI=1S/C10H18O4S/c1-2-14-7-8(11)6-10(9(12)13)4-3-5-15-10/h8,11H,2-7H2,1H3,(H,12,13)
InChIKeyJHSHRFNTFSQPKP-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.12
Rot. Bonds6

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

2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid (PubChem CID 83174403) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid
PubChem CID83174403
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid
SMILESCCOCC(O)CC1(C(=O)O)CCCS1
InChIInChI=1S/C10H18O4S/c1-2-14-7-8(11)6-10(9(12)13)4-3-5-15-10/h8,11H,2-7H2,1H3,(H,12,13)
InChIKeyJHSHRFNTFSQPKP-UHFFFAOYSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid (CID 83174403) is 2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid is CCOCC(O)CC1(C(=O)O)CCCS1.
What is the InChIKey of 2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid?
The InChIKey is JHSHRFNTFSQPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-2-14-7-8(11)6-10(9(12)13)4-3-5-15-10/h8,11H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid?
2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid has a molecular weight of 234.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83174403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).