3-methoxythietane-3-carboxylic acid

C5H8O3S — CID 105429212

IUPAC3-methoxythietane-3-carboxylic acid
SMILESCOC1(C(=O)O)CSC1
InChIInChI=1S/C5H8O3S/c1-8-5(4(6)7)2-9-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyRYXWOHXKWJRGQX-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.20
Rot. Bonds2

About 3-methoxythietane-3-carboxylic acid

3-methoxythietane-3-carboxylic acid (PubChem CID 105429212) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 3-methoxythietane-3-carboxylic acid.

Molecular Properties

Compound Name3-methoxythietane-3-carboxylic acid
PubChem CID105429212
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name3-methoxythietane-3-carboxylic acid
SMILESCOC1(C(=O)O)CSC1
InChIInChI=1S/C5H8O3S/c1-8-5(4(6)7)2-9-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyRYXWOHXKWJRGQX-UHFFFAOYSA-N
XLogP0.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxythietane-3-carboxylic acid?
The IUPAC name of 3-methoxythietane-3-carboxylic acid (CID 105429212) is 3-methoxythietane-3-carboxylic acid.
What is the SMILES notation for 3-methoxythietane-3-carboxylic acid?
The canonical SMILES for 3-methoxythietane-3-carboxylic acid is COC1(C(=O)O)CSC1.
What is the InChIKey of 3-methoxythietane-3-carboxylic acid?
The InChIKey is RYXWOHXKWJRGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-8-5(4(6)7)2-9-3-5/h2-3H2,1H3,(H,6,7).
What are the key properties of 3-methoxythietane-3-carboxylic acid?
3-methoxythietane-3-carboxylic acid has a molecular weight of 148.18 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxythietane-3-carboxylic acid is sourced from PubChem (CID 105429212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).