4-(methoxymethyl)thiane-4-carboxylic acid

C8H14O3S — CID 83829589

IUPAC4-(methoxymethyl)thiane-4-carboxylic acid
SMILESCOCC1(C(=O)O)CCSCC1
InChIInChI=1S/C8H14O3S/c1-11-6-8(7(9)10)2-4-12-5-3-8/h2-6H2,1H3,(H,9,10)
InChIKeyWXGBSDIJJDKWHI-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.23
Rot. Bonds3

About 4-(methoxymethyl)thiane-4-carboxylic acid

4-(methoxymethyl)thiane-4-carboxylic acid (PubChem CID 83829589) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 4-(methoxymethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)thiane-4-carboxylic acid
PubChem CID83829589
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name4-(methoxymethyl)thiane-4-carboxylic acid
SMILESCOCC1(C(=O)O)CCSCC1
InChIInChI=1S/C8H14O3S/c1-11-6-8(7(9)10)2-4-12-5-3-8/h2-6H2,1H3,(H,9,10)
InChIKeyWXGBSDIJJDKWHI-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((Tert-butoxy)carbonyl)thiane-4-carboxylic acid
CID 126817037
Methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84805977
Dimethyl thiane-4,4-dicarboxylate
CID 22399604
4-Methylthiane-4-carboxylic acid
CID 69915226
4-Ethylthiane-4-carboxylic acid
CID 83681489
4-(1-Hydroxy-ethyl)-tetrahydro-thiopyran-4-carboxylic acid methyl ester
CID 86706176
methyl 4-[(1S)-1-hydroxyethyl]thiane-4-carboxylate
CID 129107059
Methyl 4-methyltetrahydro-2H-thiopyran-4-carboxylate
CID 134433960
Thiane-4,4-dicarboxylic acid
CID 153737873
Methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate
CID 174869762
Ethyl 2-(4-hydroxythian-4-yl)acetate
CID 62395586
Ethyl 2-(4-hydroxythian-4-yl)-2-methylpropanoate
CID 62397798

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)thiane-4-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)thiane-4-carboxylic acid (CID 83829589) is 4-(methoxymethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)thiane-4-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)thiane-4-carboxylic acid is COCC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-(methoxymethyl)thiane-4-carboxylic acid?
The InChIKey is WXGBSDIJJDKWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-11-6-8(7(9)10)2-4-12-5-3-8/h2-6H2,1H3,(H,9,10).
What are the key properties of 4-(methoxymethyl)thiane-4-carboxylic acid?
4-(methoxymethyl)thiane-4-carboxylic acid has a molecular weight of 190.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 83829589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).