2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid

C10H18O4S — CID 103136768

IUPAC2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid
SMILESCC1CCC(CS(=O)CC(C)C(=O)O)O1
InChIInChI=1S/C10H18O4S/c1-7(10(11)12)5-15(13)6-9-4-3-8(2)14-9/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyRCNMVKATNDMFOF-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.02
Rot. Bonds5

About 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid

2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid (PubChem CID 103136768) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid
PubChem CID103136768
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid
SMILESCC1CCC(CS(=O)CC(C)C(=O)O)O1
InChIInChI=1S/C10H18O4S/c1-7(10(11)12)5-15(13)6-9-4-3-8(2)14-9/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyRCNMVKATNDMFOF-UHFFFAOYSA-N
XLogP1.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid (CID 103136768) is 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid is CC1CCC(CS(=O)CC(C)C(=O)O)O1.
What is the InChIKey of 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
The InChIKey is RCNMVKATNDMFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-7(10(11)12)5-15(13)6-9-4-3-8(2)14-9/h7-9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 103136768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).