4-(methanesulfinamido)butanoic acid

C5H11NO3S — CID 131207591

IUPAC4-(methanesulfinamido)butanoic acid
SMILESCS(=O)NCCCC(=O)O
InChIInChI=1S/C5H11NO3S/c1-10(9)6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKeyILPYOIJVAIJVQZ-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.27
Rot. Bonds5

About 4-(methanesulfinamido)butanoic acid

4-(methanesulfinamido)butanoic acid (PubChem CID 131207591) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 4-(methanesulfinamido)butanoic acid.

Molecular Properties

Compound Name4-(methanesulfinamido)butanoic acid
PubChem CID131207591
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name4-(methanesulfinamido)butanoic acid
SMILESCS(=O)NCCCC(=O)O
InChIInChI=1S/C5H11NO3S/c1-10(9)6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKeyILPYOIJVAIJVQZ-UHFFFAOYSA-N
XLogP-0.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(N-sulfanyl)-4-aminobutyric acid
CID 129761304
4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-(Methanesulfonamido)butanoate
CID 7446981
4-(Propan-2-ylsulfonylamino)butanoic acid
CID 60858637
4-Aminobutanoic acid;dihydroxyphosphanyl methanesulfonate
CID 88075599
4-Aminobutanoic acid;ethane
CID 143636841
4-Aminobutanoic acid;methane
CID 175821384
4-(Propane-1-sulfonamido)butanoic acid
CID 16228416
N-(ethylsulfonyl)-4-aminobutyric acid
CID 16770256
4-(Chloromethylsulfonylamino)butanoic acid
CID 63664973
4-Amino-2-methylsulfinylbutanoic acid
CID 64686900
4-(Methanesulfonamido)-2-methylbutanoic acid
CID 80540397

Frequently Asked Questions

What is the IUPAC name of 4-(methanesulfinamido)butanoic acid?
The IUPAC name of 4-(methanesulfinamido)butanoic acid (CID 131207591) is 4-(methanesulfinamido)butanoic acid.
What is the SMILES notation for 4-(methanesulfinamido)butanoic acid?
The canonical SMILES for 4-(methanesulfinamido)butanoic acid is CS(=O)NCCCC(=O)O.
What is the InChIKey of 4-(methanesulfinamido)butanoic acid?
The InChIKey is ILPYOIJVAIJVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-10(9)6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8).
What are the key properties of 4-(methanesulfinamido)butanoic acid?
4-(methanesulfinamido)butanoic acid has a molecular weight of 165.21 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methanesulfinamido)butanoic acid is sourced from PubChem (CID 131207591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).