(3-amino-3-oxoprop-1-en-2-yl) sulfite

C3H4NO4S- — CID 143925160

IUPAC(3-amino-3-oxoprop-1-en-2-yl) sulfite
SMILESC=C(OS(=O)[O-])C(N)=O
InChIInChI=1S/C3H5NO4S/c1-2(3(4)5)8-9(6)7/h1H2,(H2,4,5)(H,6,7)/p-1
InChIKeyDYSMYJBXUQRFPQ-UHFFFAOYSA-M
MW150.13 g/mol
LogP-1.20
Rot. Bonds3

About (3-amino-3-oxoprop-1-en-2-yl) sulfite

(3-amino-3-oxoprop-1-en-2-yl) sulfite (PubChem CID 143925160) has the molecular formula C3H4NO4S- and a molecular weight of 150.13 g/mol. Its IUPAC name is (3-amino-3-oxoprop-1-en-2-yl) sulfite.

Molecular Properties

Compound Name(3-amino-3-oxoprop-1-en-2-yl) sulfite
PubChem CID143925160
Molecular FormulaC3H4NO4S-
Molecular Weight150.13 g/mol
Exact Mass149.99
IUPAC Name(3-amino-3-oxoprop-1-en-2-yl) sulfite
SMILESC=C(OS(=O)[O-])C(N)=O
InChIInChI=1S/C3H5NO4S/c1-2(3(4)5)8-9(6)7/h1H2,(H2,4,5)(H,6,7)/p-1
InChIKeyDYSMYJBXUQRFPQ-UHFFFAOYSA-M
XLogP-1.20
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-sulfinooxyprop-2-enoic acid
CID 57470506
potassium acetyl sulfite
CID 174450467
(3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate
CID 143424317
1,2-dioxo-2-sulfinatooxyethanesulfinate
CID 57195718
methoxycarbonyl sulfite
CID 123953005
2-aminoprop-2-enamide
CID 3332061
(4-ethoxy-4-oxobutanoyl) sulfite
CID 174879639
azanium;sodium;hydrogen sulfite;urea
CID 161388694
carbamic acid;hydrogen sulfite;hydrochloride
CID 174945498
[(Z)-3-carboxyprop-2-enoyl] sulfite
CID 174386147
but-2-enoyl sulfite
CID 174598611
(2-bromo-2-methylpropanoyl) sulfite
CID 175068090

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxoprop-1-en-2-yl) sulfite?
The IUPAC name of (3-amino-3-oxoprop-1-en-2-yl) sulfite (CID 143925160) is (3-amino-3-oxoprop-1-en-2-yl) sulfite.
What is the SMILES notation for (3-amino-3-oxoprop-1-en-2-yl) sulfite?
The canonical SMILES for (3-amino-3-oxoprop-1-en-2-yl) sulfite is C=C(OS(=O)[O-])C(N)=O.
What is the InChIKey of (3-amino-3-oxoprop-1-en-2-yl) sulfite?
The InChIKey is DYSMYJBXUQRFPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO4S/c1-2(3(4)5)8-9(6)7/h1H2,(H2,4,5)(H,6,7)/p-1.
What are the key properties of (3-amino-3-oxoprop-1-en-2-yl) sulfite?
(3-amino-3-oxoprop-1-en-2-yl) sulfite has a molecular weight of 150.13 g/mol, XLogP of -1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxoprop-1-en-2-yl) sulfite is sourced from PubChem (CID 143925160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).