2-(cyclopropylmethylsulfonyl)butanoic acid

C8H14O4S — CID 104539595

IUPAC2-(cyclopropylmethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CC1CC1
InChIInChI=1S/C8H14O4S/c1-2-7(8(9)10)13(11,12)5-6-3-4-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyYNTKGFQPNMCJIG-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.67
Rot. Bonds5

About 2-(cyclopropylmethylsulfonyl)butanoic acid

2-(cyclopropylmethylsulfonyl)butanoic acid (PubChem CID 104539595) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfonyl)butanoic acid
PubChem CID104539595
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(cyclopropylmethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CC1CC1
InChIInChI=1S/C8H14O4S/c1-2-7(8(9)10)13(11,12)5-6-3-4-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyYNTKGFQPNMCJIG-UHFFFAOYSA-N
XLogP0.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(cyclopropylmethylsulfonyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid
CID 105354346
2-chlorosulfonylbutanoic acid
CID 21454133
2-methylsulfonylbutanoic acid
CID 18360997
2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid
CID 61342443
acetic acid;ethylcyclopropane
CID 175213909
2-sulfamoylbutanoic acid
CID 21241990
2-(2-methoxyethylsulfonyl)butanoic acid
CID 43808940
2-(2-cyanoethylsulfonyl)butanoic acid
CID 82531717
5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid
CID 82180688
2-(4-ethylcyclohexyl)-2-fluoroacetic acid
CID 81358265
2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 105354486
2-(oxan-3-ylsulfonyl)butanoic acid
CID 107134773

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfonyl)butanoic acid?
The IUPAC name of 2-(cyclopropylmethylsulfonyl)butanoic acid (CID 104539595) is 2-(cyclopropylmethylsulfonyl)butanoic acid.
What is the SMILES notation for 2-(cyclopropylmethylsulfonyl)butanoic acid?
The canonical SMILES for 2-(cyclopropylmethylsulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)CC1CC1.
What is the InChIKey of 2-(cyclopropylmethylsulfonyl)butanoic acid?
The InChIKey is YNTKGFQPNMCJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-2-7(8(9)10)13(11,12)5-6-3-4-6/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(cyclopropylmethylsulfonyl)butanoic acid?
2-(cyclopropylmethylsulfonyl)butanoic acid has a molecular weight of 206.26 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfonyl)butanoic acid is sourced from PubChem (CID 104539595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).