1-hydroxy-1-oxo-4-(sulfinatoamino)butane

C4H8NO4S- — CID 57148276

IUPAC1-hydroxy-1-oxo-4-(sulfinatoamino)butane
SMILESO=C(O)CCCNS(=O)[O-]
InChIInChI=1S/C4H9NO4S/c6-4(7)2-1-3-5-10(8)9/h5H,1-3H2,(H,6,7)(H,8,9)/p-1
InChIKeyFHVUKCVUHHBVMW-UHFFFAOYSA-M
MW166.18 g/mol
LogP-0.77
Rot. Bonds5

About 1-hydroxy-1-oxo-4-(sulfinatoamino)butane

1-hydroxy-1-oxo-4-(sulfinatoamino)butane (PubChem CID 57148276) has the molecular formula C4H8NO4S- and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-hydroxy-1-oxo-4-(sulfinatoamino)butane.

Molecular Properties

Compound Name1-hydroxy-1-oxo-4-(sulfinatoamino)butane
PubChem CID57148276
Molecular FormulaC4H8NO4S-
Molecular Weight166.18 g/mol
Exact Mass166.02
IUPAC Name1-hydroxy-1-oxo-4-(sulfinatoamino)butane
SMILESO=C(O)CCCNS(=O)[O-]
InChIInChI=1S/C4H9NO4S/c6-4(7)2-1-3-5-10(8)9/h5H,1-3H2,(H,6,7)(H,8,9)/p-1
InChIKeyFHVUKCVUHHBVMW-UHFFFAOYSA-M
XLogP-0.77
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Gamma-Aminobutyric Acid
CID 119
gamma-Aminobutyric acid hydrochloride
CID 210329
4-Amino(~2~H_6_)butanoic acid
CID 12405755
4-Amino(2,2-~2~H_2_)butanoic acid
CID 57685050
4-(~15~N)Aminobutanoic acid
CID 71310334
(R)-4-Amino-3-fluorobutanoic acid
CID 101453783
4-Amino-2-fluorobutanoic acid
CID 2735915
4-Amino-3-fluorobutanoic acid
CID 12510837
3-Carboxypropylammonium chloride
CID 88326656
3-Carboxypropylazanium
CID 449579
(S)-4-Amino-3-fluorobutanoic acid
CID 23727888
4-Diaminobutyric acid
CID 53823588

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-oxo-4-(sulfinatoamino)butane?
The IUPAC name of 1-hydroxy-1-oxo-4-(sulfinatoamino)butane (CID 57148276) is 1-hydroxy-1-oxo-4-(sulfinatoamino)butane.
What is the SMILES notation for 1-hydroxy-1-oxo-4-(sulfinatoamino)butane?
The canonical SMILES for 1-hydroxy-1-oxo-4-(sulfinatoamino)butane is O=C(O)CCCNS(=O)[O-].
What is the InChIKey of 1-hydroxy-1-oxo-4-(sulfinatoamino)butane?
The InChIKey is FHVUKCVUHHBVMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO4S/c6-4(7)2-1-3-5-10(8)9/h5H,1-3H2,(H,6,7)(H,8,9)/p-1.
What are the key properties of 1-hydroxy-1-oxo-4-(sulfinatoamino)butane?
1-hydroxy-1-oxo-4-(sulfinatoamino)butane has a molecular weight of 166.18 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-oxo-4-(sulfinatoamino)butane is sourced from PubChem (CID 57148276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).