2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid

C11H20O4S — CID 103415148

IUPAC2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid
SMILESCOCCOCCCC1(C(=O)O)CCCS1
InChIInChI=1S/C11H20O4S/c1-14-7-8-15-6-2-4-11(10(12)13)5-3-9-16-11/h2-9H2,1H3,(H,12,13)
InChIKeyDSJQWYOZPINNFR-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.78
Rot. Bonds8

About 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid

2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid (PubChem CID 103415148) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid
PubChem CID103415148
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid
SMILESCOCCOCCCC1(C(=O)O)CCCS1
InChIInChI=1S/C11H20O4S/c1-14-7-8-15-6-2-4-11(10(12)13)5-3-9-16-11/h2-9H2,1H3,(H,12,13)
InChIKeyDSJQWYOZPINNFR-UHFFFAOYSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid (CID 103415148) is 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid is COCCOCCCC1(C(=O)O)CCCS1.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid?
The InChIKey is DSJQWYOZPINNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-14-7-8-15-6-2-4-11(10(12)13)5-3-9-16-11/h2-9H2,1H3,(H,12,13).
What are the key properties of 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid?
2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid has a molecular weight of 248.34 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)propyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 103415148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).