4-methoxythiolane-3-carboxylic acid

C6H10O3S — CID 18953124

IUPAC4-methoxythiolane-3-carboxylic acid
SMILESCOC1CSCC1C(=O)O
InChIInChI=1S/C6H10O3S/c1-9-5-3-10-2-4(5)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)
InChIKeyIQPYFELGDDFWOA-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.45
Rot. Bonds2

About 4-methoxythiolane-3-carboxylic acid

4-methoxythiolane-3-carboxylic acid (PubChem CID 18953124) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 4-methoxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-methoxythiolane-3-carboxylic acid
PubChem CID18953124
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name4-methoxythiolane-3-carboxylic acid
SMILESCOC1CSCC1C(=O)O
InChIInChI=1S/C6H10O3S/c1-9-5-3-10-2-4(5)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)
InChIKeyIQPYFELGDDFWOA-UHFFFAOYSA-N
XLogP0.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxythiolane-3-carboxylic acid?
The IUPAC name of 4-methoxythiolane-3-carboxylic acid (CID 18953124) is 4-methoxythiolane-3-carboxylic acid.
What is the SMILES notation for 4-methoxythiolane-3-carboxylic acid?
The canonical SMILES for 4-methoxythiolane-3-carboxylic acid is COC1CSCC1C(=O)O.
What is the InChIKey of 4-methoxythiolane-3-carboxylic acid?
The InChIKey is IQPYFELGDDFWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-9-5-3-10-2-4(5)6(7)8/h4-5H,2-3H2,1H3,(H,7,8).
What are the key properties of 4-methoxythiolane-3-carboxylic acid?
4-methoxythiolane-3-carboxylic acid has a molecular weight of 162.21 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxythiolane-3-carboxylic acid is sourced from PubChem (CID 18953124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).