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

C9H16O4S — CID 103136750

IUPAC3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid
SMILESCC1CCC(CS(=O)CCC(=O)O)O1
InChIInChI=1S/C9H16O4S/c1-7-2-3-8(13-7)6-14(12)5-4-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyJUKZUMHDRJPWKP-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.78
Rot. Bonds5

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

3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid (PubChem CID 103136750) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid
PubChem CID103136750
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid
SMILESCC1CCC(CS(=O)CCC(=O)O)O1
InChIInChI=1S/C9H16O4S/c1-7-2-3-8(13-7)6-14(12)5-4-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyJUKZUMHDRJPWKP-UHFFFAOYSA-N
XLogP0.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
The IUPAC name of 3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid (CID 103136750) is 3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
The canonical SMILES for 3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid is CC1CCC(CS(=O)CCC(=O)O)O1.
What is the InChIKey of 3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
The InChIKey is JUKZUMHDRJPWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-7-2-3-8(13-7)6-14(12)5-4-9(10)11/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid?
3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid has a molecular weight of 220.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyloxolan-2-yl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 103136750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).