3-(cyclobutylmethylsulfonyl)propanoic acid

C8H14O4S — CID 65456899

IUPAC3-(cyclobutylmethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CC1CCC1
InChIInChI=1S/C8H14O4S/c9-8(10)4-5-13(11,12)6-7-2-1-3-7/h7H,1-6H2,(H,9,10)
InChIKeyNBVKAJKIGZEROC-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.68
Rot. Bonds5

About 3-(cyclobutylmethylsulfonyl)propanoic acid

3-(cyclobutylmethylsulfonyl)propanoic acid (PubChem CID 65456899) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-(cyclobutylmethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(cyclobutylmethylsulfonyl)propanoic acid
PubChem CID65456899
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-(cyclobutylmethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CC1CCC1
InChIInChI=1S/C8H14O4S/c9-8(10)4-5-13(11,12)6-7-2-1-3-7/h7H,1-6H2,(H,9,10)
InChIKeyNBVKAJKIGZEROC-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(oxolan-3-ylmethylsulfonyl)propanoic acid
CID 61313025
3-(cyclobutylmethylsulfamoyl)propanoic acid
CID 43298604
2-chloroethylsulfonylmethylcyclopentane
CID 63118869
4-(cyclobutylmethylsulfonylamino)-4-methylpentanoic acid
CID 122068945
3-[cyclopentylmethyl(methyl)sulfamoyl]propanoic acid
CID 63631065
3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 62575643
4-(cyclopentylmethylsulfonyl)butan-1-amine
CID 64699087
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid
CID 65319025
4-[cyclobutylmethyl(methyl)sulfamoyl]butanoic acid
CID 62862361
2-(cyclopentylmethylsulfonyl)ethyl dihydrogen phosphate
CID 11300242
6-chlorohexylsulfonylmethylcyclopentane
CID 63119415
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethylsulfonyl)propanoic acid?
The IUPAC name of 3-(cyclobutylmethylsulfonyl)propanoic acid (CID 65456899) is 3-(cyclobutylmethylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(cyclobutylmethylsulfonyl)propanoic acid?
The canonical SMILES for 3-(cyclobutylmethylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CC1CCC1.
What is the InChIKey of 3-(cyclobutylmethylsulfonyl)propanoic acid?
The InChIKey is NBVKAJKIGZEROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c9-8(10)4-5-13(11,12)6-7-2-1-3-7/h7H,1-6H2,(H,9,10).
What are the key properties of 3-(cyclobutylmethylsulfonyl)propanoic acid?
3-(cyclobutylmethylsulfonyl)propanoic acid has a molecular weight of 206.26 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethylsulfonyl)propanoic acid is sourced from PubChem (CID 65456899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).