2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid

C10H18O5S — CID 106493648

IUPAC2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid
SMILESCC(C(=O)O)C(C)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C10H18O5S/c1-7(10(11)12)8(2)16(13,14)6-9-4-3-5-15-9/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyYBLJCGVPQFVYQG-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.69
Rot. Bonds5

About 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid

2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid (PubChem CID 106493648) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid
PubChem CID106493648
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid
SMILESCC(C(=O)O)C(C)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C10H18O5S/c1-7(10(11)12)8(2)16(13,14)6-9-4-3-5-15-9/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyYBLJCGVPQFVYQG-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(oxolan-2-ylmethylsulfonyl)pentan-2-one
CID 106497123
(2R)-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 78927442
2-[2-(oxolan-2-yl)ethylsulfonyl]propanoic acid
CID 65161065
(2R)-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 79011082
N-ethyl-2-(oxolan-2-ylmethylsulfonyl)pentan-3-amine
CID 106496112
2,3-dimethyl-5-(oxolan-2-yl)pentanoic acid
CID 81008948
2-(oxolan-2-ylmethylsulfonyl)-N-propylpentan-3-amine
CID 106495967
2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid
CID 81007927
2-methyl-3-[methyl(oxolan-2-ylmethyl)amino]butanoic acid
CID 79407488
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one
CID 106497062
methyl 2-cyclopropyl-2-(oxolan-2-ylmethylsulfonyl)acetate
CID 106493674
(2R)-2-(methylsulfonylmethyl)oxolane
CID 68993549

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid?
The IUPAC name of 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid (CID 106493648) is 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid?
The canonical SMILES for 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid is CC(C(=O)O)C(C)S(=O)(=O)CC1CCCO1.
What is the InChIKey of 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid?
The InChIKey is YBLJCGVPQFVYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-7(10(11)12)8(2)16(13,14)6-9-4-3-5-15-9/h7-9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid?
2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxolan-2-ylmethylsulfonyl)butanoic acid is sourced from PubChem (CID 106493648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).