3-propoxythiolane-2-carboxylic acid

C8H14O3S — CID 18952910

IUPAC3-propoxythiolane-2-carboxylic acid
SMILESCCCOC1CCSC1C(=O)O
InChIInChI=1S/C8H14O3S/c1-2-4-11-6-3-5-12-7(6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyLSDBHOARBQLLQG-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.37
Rot. Bonds4

About 3-propoxythiolane-2-carboxylic acid

3-propoxythiolane-2-carboxylic acid (PubChem CID 18952910) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3-propoxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-propoxythiolane-2-carboxylic acid
PubChem CID18952910
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3-propoxythiolane-2-carboxylic acid
SMILESCCCOC1CCSC1C(=O)O
InChIInChI=1S/C8H14O3S/c1-2-4-11-6-3-5-12-7(6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyLSDBHOARBQLLQG-UHFFFAOYSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11789997
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CID 9543414
CID 9543414
CID 379625
CID 379625
CID 548205
CID 548205
CID 12119702
CID 12119702
CID 73835984
CID 73835984
CID 100998762
CID 100998762
CID 134986073
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CID 162406551
CID 162406551

Frequently Asked Questions

What is the IUPAC name of 3-propoxythiolane-2-carboxylic acid?
The IUPAC name of 3-propoxythiolane-2-carboxylic acid (CID 18952910) is 3-propoxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-propoxythiolane-2-carboxylic acid?
The canonical SMILES for 3-propoxythiolane-2-carboxylic acid is CCCOC1CCSC1C(=O)O.
What is the InChIKey of 3-propoxythiolane-2-carboxylic acid?
The InChIKey is LSDBHOARBQLLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-4-11-6-3-5-12-7(6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 3-propoxythiolane-2-carboxylic acid?
3-propoxythiolane-2-carboxylic acid has a molecular weight of 190.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxythiolane-2-carboxylic acid is sourced from PubChem (CID 18952910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).