1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane

C3H4NO5S- — CID 131975255

IUPAC1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane
SMILESO=C(O)CC(=O)NS(=O)[O-]
InChIInChI=1S/C3H5NO5S/c5-2(1-3(6)7)4-10(8)9/h1H2,(H,4,5)(H,6,7)(H,8,9)/p-1
InChIKeyRYYNMJGCPZGYQX-UHFFFAOYSA-M
MW166.13 g/mol
LogP-1.63
Rot. Bonds3

About 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane

1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane (PubChem CID 131975255) has the molecular formula C3H4NO5S- and a molecular weight of 166.13 g/mol. Its IUPAC name is 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane.

Molecular Properties

Compound Name1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane
PubChem CID131975255
Molecular FormulaC3H4NO5S-
Molecular Weight166.13 g/mol
Exact Mass165.98
IUPAC Name1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane
SMILESO=C(O)CC(=O)NS(=O)[O-]
InChIInChI=1S/C3H5NO5S/c5-2(1-3(6)7)4-10(8)9/h1H2,(H,4,5)(H,6,7)(H,8,9)/p-1
InChIKeyRYYNMJGCPZGYQX-UHFFFAOYSA-M
XLogP-1.63
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-oxo-1-(sulfinatoamino)tetradecane
CID 57259243
1-oxo-2-(phosphonomethylamino)-1-(sulfinatoamino)ethane
CID 151151649
methoxy-oxo-(sulfinatoamino)methane
CID 57095260
3-(carboxyamino)-3-oxopropanoic acid
CID 21224567
propanedioic acid;tungsten
CID 22081019
CID 87073401
CID 87073401
propanedioic acid;terbium
CID 87785742
1,1,1-trifluoro-2-oxo-2-(sulfinatoamino)ethane
CID 57062778
[methyl(sulfinatocarbamoyl)amino]ethane
CID 163554716
(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane
CID 174452420
sulfanyl-sulfanylidene-(sulfinatoamino)methane
CID 18673691
CID 158744301
CID 158744301

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane?
The IUPAC name of 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane (CID 131975255) is 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane.
What is the SMILES notation for 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane?
The canonical SMILES for 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane is O=C(O)CC(=O)NS(=O)[O-].
What is the InChIKey of 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane?
The InChIKey is RYYNMJGCPZGYQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO5S/c5-2(1-3(6)7)4-10(8)9/h1H2,(H,4,5)(H,6,7)(H,8,9)/p-1.
What are the key properties of 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane?
1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane has a molecular weight of 166.13 g/mol, XLogP of -1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1,3-dioxo-3-(sulfinatoamino)propane is sourced from PubChem (CID 131975255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).