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

C10H18O4S — CID 64914351

IUPAC2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid
SMILESCC(CS(=O)CC1CCCCO1)C(=O)O
InChIInChI=1S/C10H18O4S/c1-8(10(11)12)6-15(13)7-9-4-2-3-5-14-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyKKZKKGAOOVKXQA-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.02
Rot. Bonds5

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

2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid (PubChem CID 64914351) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid
PubChem CID64914351
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid
SMILESCC(CS(=O)CC1CCCCO1)C(=O)O
InChIInChI=1S/C10H18O4S/c1-8(10(11)12)6-15(13)7-9-4-2-3-5-14-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyKKZKKGAOOVKXQA-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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Related Compounds

2-methyl-3-[2-(oxolan-2-yl)ethylsulfinyl]propanoic acid
CID 65166400
2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid
CID 64913956
propan-2-yl 2-(oxolan-2-ylmethylsulfinyl)acetate
CID 106495212
1-(oxolan-2-ylmethylsulfinyl)butan-2-one
CID 106497232
N,3-dimethyl-1-(oxolan-2-ylmethylsulfinyl)pentan-2-amine
CID 106496296
2-methyl-3-[methyl(oxan-2-ylmethyl)amino]-3-oxopropanoic acid
CID 114898209
3-[carboxymethyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid
CID 82327489
1-(oxolan-2-ylmethylsulfinyl)pentan-2-one
CID 106497160
(2R)-2-amino-3-(oxan-2-yl)propanoic acid
CID 106702780
2-methyl-3-[methyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 62032283
2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid
CID 79407615
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid (CID 64914351) is 2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid is CC(CS(=O)CC1CCCCO1)C(=O)O.
What is the InChIKey of 2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid?
The InChIKey is KKZKKGAOOVKXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-8(10(11)12)6-15(13)7-9-4-2-3-5-14-9/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid?
2-methyl-3-(oxan-2-ylmethylsulfinyl)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-(oxan-2-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 64914351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).