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

C8H13ClO3S — CID 83226033

IUPAC3-(2-chloroethoxy)thiane-3-carboxylic acid
SMILESO=C(O)C1(OCCCl)CCCSC1
InChIInChI=1S/C8H13ClO3S/c9-3-4-12-8(7(10)11)2-1-5-13-6-8/h1-6H2,(H,10,11)
InChIKeyFLYKYUQVHUOXSC-UHFFFAOYSA-N
MW224.71 g/mol
LogP1.59
Rot. Bonds4

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

3-(2-chloroethoxy)thiane-3-carboxylic acid (PubChem CID 83226033) has the molecular formula C8H13ClO3S and a molecular weight of 224.71 g/mol. Its IUPAC name is 3-(2-chloroethoxy)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloroethoxy)thiane-3-carboxylic acid
PubChem CID83226033
Molecular FormulaC8H13ClO3S
Molecular Weight224.71 g/mol
Exact Mass224.03
IUPAC Name3-(2-chloroethoxy)thiane-3-carboxylic acid
SMILESO=C(O)C1(OCCCl)CCCSC1
InChIInChI=1S/C8H13ClO3S/c9-3-4-12-8(7(10)11)2-1-5-13-6-8/h1-6H2,(H,10,11)
InChIKeyFLYKYUQVHUOXSC-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.71
LogP ≤ 51.59
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)thiane-3-carboxylic acid?
The IUPAC name of 3-(2-chloroethoxy)thiane-3-carboxylic acid (CID 83226033) is 3-(2-chloroethoxy)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(2-chloroethoxy)thiane-3-carboxylic acid?
The canonical SMILES for 3-(2-chloroethoxy)thiane-3-carboxylic acid is O=C(O)C1(OCCCl)CCCSC1.
What is the InChIKey of 3-(2-chloroethoxy)thiane-3-carboxylic acid?
The InChIKey is FLYKYUQVHUOXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3S/c9-3-4-12-8(7(10)11)2-1-5-13-6-8/h1-6H2,(H,10,11).
What are the key properties of 3-(2-chloroethoxy)thiane-3-carboxylic acid?
3-(2-chloroethoxy)thiane-3-carboxylic acid has a molecular weight of 224.71 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)thiane-3-carboxylic acid is sourced from PubChem (CID 83226033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).