2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid

C9H16O4S — CID 107137195

IUPAC2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)C1CCCOC1
InChIInChI=1S/C9H16O4S/c1-9(2,8(10)11)14(12)7-4-3-5-13-6-7/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyHDDCTMQXYIUSCL-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.78
Rot. Bonds3

About 2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid

2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid (PubChem CID 107137195) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid
PubChem CID107137195
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)C1CCCOC1
InChIInChI=1S/C9H16O4S/c1-9(2,8(10)11)14(12)7-4-3-5-13-6-7/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyHDDCTMQXYIUSCL-UHFFFAOYSA-N
XLogP0.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-methyl-2-(oxan-3-ylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid (CID 107137195) is 2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid is CC(C)(C(=O)O)S(=O)C1CCCOC1.
What is the InChIKey of 2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid?
The InChIKey is HDDCTMQXYIUSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-9(2,8(10)11)14(12)7-4-3-5-13-6-7/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid?
2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid has a molecular weight of 220.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxan-3-ylsulfinyl)propanoic acid is sourced from PubChem (CID 107137195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).