2-(2-cyanoethylsulfonyl)butanoic acid

C7H11NO4S — CID 82531717

IUPAC2-(2-cyanoethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCC#N
InChIInChI=1S/C7H11NO4S/c1-2-6(7(9)10)13(11,12)5-3-4-8/h6H,2-3,5H2,1H3,(H,9,10)
InChIKeyOGSKERAMMSSLMQ-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.18
Rot. Bonds5

About 2-(2-cyanoethylsulfonyl)butanoic acid

2-(2-cyanoethylsulfonyl)butanoic acid (PubChem CID 82531717) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(2-cyanoethylsulfonyl)butanoic acid
PubChem CID82531717
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name2-(2-cyanoethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCC#N
InChIInChI=1S/C7H11NO4S/c1-2-6(7(9)10)13(11,12)5-3-4-8/h6H,2-3,5H2,1H3,(H,9,10)
InChIKeyOGSKERAMMSSLMQ-UHFFFAOYSA-N
XLogP0.18
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethylsulfonyl)butanoic acid
CID 43808940
2-sulfamoylbutanoic acid
CID 21241990
2-chlorosulfonylbutanoic acid
CID 21454133
2-methylsulfonylbutanoic acid
CID 18360997
2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
CID 123679656
2-(2-piperidin-1-ylethylsulfonyl)butanoic acid
CID 82180685
2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 105354486
2-(cyclopropylmethylsulfonyl)butanoic acid
CID 104539595
3-amino-2-pentylsulfonylpropanoic acid
CID 107767249
3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
CID 82531705
2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid
CID 65444022
3-aminopropanenitrile;(2S)-2-aminopropanoic acid
CID 175327716

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfonyl)butanoic acid?
The IUPAC name of 2-(2-cyanoethylsulfonyl)butanoic acid (CID 82531717) is 2-(2-cyanoethylsulfonyl)butanoic acid.
What is the SMILES notation for 2-(2-cyanoethylsulfonyl)butanoic acid?
The canonical SMILES for 2-(2-cyanoethylsulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)CCC#N.
What is the InChIKey of 2-(2-cyanoethylsulfonyl)butanoic acid?
The InChIKey is OGSKERAMMSSLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-2-6(7(9)10)13(11,12)5-3-4-8/h6H,2-3,5H2,1H3,(H,9,10).
What are the key properties of 2-(2-cyanoethylsulfonyl)butanoic acid?
2-(2-cyanoethylsulfonyl)butanoic acid has a molecular weight of 205.23 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfonyl)butanoic acid is sourced from PubChem (CID 82531717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).