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

C7H11ClO3S — CID 83225173

IUPAC3-(2-chloroethoxy)thiolane-3-carboxylic acid
SMILESO=C(O)C1(OCCCl)CCSC1
InChIInChI=1S/C7H11ClO3S/c8-2-3-11-7(6(9)10)1-4-12-5-7/h1-5H2,(H,9,10)
InChIKeyFJUKWUMFJWLHOW-UHFFFAOYSA-N
MW210.68 g/mol
LogP1.20
Rot. Bonds4

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

3-(2-chloroethoxy)thiolane-3-carboxylic acid (PubChem CID 83225173) has the molecular formula C7H11ClO3S and a molecular weight of 210.68 g/mol. Its IUPAC name is 3-(2-chloroethoxy)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloroethoxy)thiolane-3-carboxylic acid
PubChem CID83225173
Molecular FormulaC7H11ClO3S
Molecular Weight210.68 g/mol
Exact Mass210.01
IUPAC Name3-(2-chloroethoxy)thiolane-3-carboxylic acid
SMILESO=C(O)C1(OCCCl)CCSC1
InChIInChI=1S/C7H11ClO3S/c8-2-3-11-7(6(9)10)1-4-12-5-7/h1-5H2,(H,9,10)
InChIKeyFJUKWUMFJWLHOW-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.68
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethoxy)thiolane-3-carboxylic acid?
The IUPAC name of 3-(2-chloroethoxy)thiolane-3-carboxylic acid (CID 83225173) is 3-(2-chloroethoxy)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-chloroethoxy)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-chloroethoxy)thiolane-3-carboxylic acid is O=C(O)C1(OCCCl)CCSC1.
What is the InChIKey of 3-(2-chloroethoxy)thiolane-3-carboxylic acid?
The InChIKey is FJUKWUMFJWLHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3S/c8-2-3-11-7(6(9)10)1-4-12-5-7/h1-5H2,(H,9,10).
What are the key properties of 3-(2-chloroethoxy)thiolane-3-carboxylic acid?
3-(2-chloroethoxy)thiolane-3-carboxylic acid has a molecular weight of 210.68 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)thiolane-3-carboxylic acid is sourced from PubChem (CID 83225173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).