2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid

C9H16O4S — CID 64915941

IUPAC2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid
SMILESCC(CS(=O)CC1CCCO1)C(=O)O
InChIInChI=1S/C9H16O4S/c1-7(9(10)11)5-14(12)6-8-3-2-4-13-8/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyPMJXECMJJVBPIP-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.63
Rot. Bonds5

About 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid

2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid (PubChem CID 64915941) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid
PubChem CID64915941
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid
SMILESCC(CS(=O)CC1CCCO1)C(=O)O
InChIInChI=1S/C9H16O4S/c1-7(9(10)11)5-14(12)6-8-3-2-4-13-8/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyPMJXECMJJVBPIP-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid (CID 64915941) is 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid is CC(CS(=O)CC1CCCO1)C(=O)O.
What is the InChIKey of 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid?
The InChIKey is PMJXECMJJVBPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-7(9(10)11)5-14(12)6-8-3-2-4-13-8/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid?
2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid has a molecular weight of 220.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxolan-2-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 64915941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).