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

C9H16O4S — CID 103136752

IUPAC2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid
SMILESCC1CCC(CS(=O)C(C)C(=O)O)O1
InChIInChI=1S/C9H16O4S/c1-6-3-4-8(13-6)5-14(12)7(2)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyQBBQJGKNQUOCHM-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.78
Rot. Bonds4

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

2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid (PubChem CID 103136752) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid
PubChem CID103136752
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid
SMILESCC1CCC(CS(=O)C(C)C(=O)O)O1
InChIInChI=1S/C9H16O4S/c1-6-3-4-8(13-6)5-14(12)7(2)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyQBBQJGKNQUOCHM-UHFFFAOYSA-N
XLogP0.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid (CID 103136752) is 2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid is CC1CCC(CS(=O)C(C)C(=O)O)O1.
What is the InChIKey of 2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
The InChIKey is QBBQJGKNQUOCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-6-3-4-8(13-6)5-14(12)7(2)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid has a molecular weight of 220.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 103136752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).