3-methoxy-2-methylthiane-3-carboxylic acid

C8H14O3S — CID 116769485

IUPAC3-methoxy-2-methylthiane-3-carboxylic acid
SMILESCOC1(C(=O)O)CCCSC1C
InChIInChI=1S/C8H14O3S/c1-6-8(11-2,7(9)10)4-3-5-12-6/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyXEFUEJQTVZXSTI-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.37
Rot. Bonds2

About 3-methoxy-2-methylthiane-3-carboxylic acid

3-methoxy-2-methylthiane-3-carboxylic acid (PubChem CID 116769485) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3-methoxy-2-methylthiane-3-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-2-methylthiane-3-carboxylic acid
PubChem CID116769485
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3-methoxy-2-methylthiane-3-carboxylic acid
SMILESCOC1(C(=O)O)CCCSC1C
InChIInChI=1S/C8H14O3S/c1-6-8(11-2,7(9)10)4-3-5-12-6/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyXEFUEJQTVZXSTI-UHFFFAOYSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methylthiane-3-carboxylic acid?
The IUPAC name of 3-methoxy-2-methylthiane-3-carboxylic acid (CID 116769485) is 3-methoxy-2-methylthiane-3-carboxylic acid.
What is the SMILES notation for 3-methoxy-2-methylthiane-3-carboxylic acid?
The canonical SMILES for 3-methoxy-2-methylthiane-3-carboxylic acid is COC1(C(=O)O)CCCSC1C.
What is the InChIKey of 3-methoxy-2-methylthiane-3-carboxylic acid?
The InChIKey is XEFUEJQTVZXSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6-8(11-2,7(9)10)4-3-5-12-6/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 3-methoxy-2-methylthiane-3-carboxylic acid?
3-methoxy-2-methylthiane-3-carboxylic acid has a molecular weight of 190.26 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylthiane-3-carboxylic acid is sourced from PubChem (CID 116769485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).