(but-2-enoylamino) hydrogen sulfite

C4H7NO4S — CID 174802642

IUPAC(but-2-enoylamino) hydrogen sulfite
SMILESCC=CC(=O)NOS(=O)O
InChIInChI=1S/C4H7NO4S/c1-2-3-4(6)5-9-10(7)8/h2-3H,1H3,(H,5,6)(H,7,8)
InChIKeyUIVIYFYFCKKYAF-UHFFFAOYSA-N
MW165.17 g/mol
LogP-0.25
Rot. Bonds3

About (but-2-enoylamino) hydrogen sulfite

(but-2-enoylamino) hydrogen sulfite (PubChem CID 174802642) has the molecular formula C4H7NO4S and a molecular weight of 165.17 g/mol. Its IUPAC name is (but-2-enoylamino) hydrogen sulfite.

Molecular Properties

Compound Name(but-2-enoylamino) hydrogen sulfite
PubChem CID174802642
Molecular FormulaC4H7NO4S
Molecular Weight165.17 g/mol
Exact Mass165.01
IUPAC Name(but-2-enoylamino) hydrogen sulfite
SMILESCC=CC(=O)NOS(=O)O
InChIInChI=1S/C4H7NO4S/c1-2-3-4(6)5-9-10(7)8/h2-3H,1H3,(H,5,6)(H,7,8)
InChIKeyUIVIYFYFCKKYAF-UHFFFAOYSA-N
XLogP-0.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;N-methoxybut-2-enamide
CID 175709522
(2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid
CID 169241881
(but-2-enoylamino)oxy-fluorophosphinic acid
CID 130422667
N,N'-bis[(E)-but-2-enoyl]oxamide
CID 22157614
methyl N-[(E)-but-2-enoyl]carbamate
CID 16719385
azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate
CID 174769426
(4-oxopentanoylamino) hydrogen sulfite
CID 163808582
N-(trihydroxymethyl)but-2-enamide
CID 154354345
(Z)-N-[(Z)-but-2-en-2-yl]but-2-enamide
CID 130459282
(E)-N-[1-[[(E)-but-2-enoyl]amino]ethyl]but-2-enamide
CID 134844931
(Z)-N-ethenylbut-2-enamide
CID 121258309
acetaldehyde;amino hydrogen sulfite
CID 87411142

Frequently Asked Questions

What is the IUPAC name of (but-2-enoylamino) hydrogen sulfite?
The IUPAC name of (but-2-enoylamino) hydrogen sulfite (CID 174802642) is (but-2-enoylamino) hydrogen sulfite.
What is the SMILES notation for (but-2-enoylamino) hydrogen sulfite?
The canonical SMILES for (but-2-enoylamino) hydrogen sulfite is CC=CC(=O)NOS(=O)O.
What is the InChIKey of (but-2-enoylamino) hydrogen sulfite?
The InChIKey is UIVIYFYFCKKYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S/c1-2-3-4(6)5-9-10(7)8/h2-3H,1H3,(H,5,6)(H,7,8).
What are the key properties of (but-2-enoylamino) hydrogen sulfite?
(but-2-enoylamino) hydrogen sulfite has a molecular weight of 165.17 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (but-2-enoylamino) hydrogen sulfite is sourced from PubChem (CID 174802642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).