ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine

C6H13N2O2S- — CID 145468197

IUPACethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C=C\N.CCS(=O)[O-]
InChIInChI=1S/C4H8N2.C2H6O2S/c1-6-4-2-3-5;1-2-5(3)4/h2-4H,5H2,1H3;2H2,1H3,(H,3,4)/p-1/b3-2-,6-4+;
InChIKeyIPIYBVNGOHDQPZ-KZYLVNJUSA-M
MW177.25 g/mol
LogP0.04
Rot. Bonds2

About ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine

ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine (PubChem CID 145468197) has the molecular formula C6H13N2O2S- and a molecular weight of 177.25 g/mol. Its IUPAC name is ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Nameethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine
PubChem CID145468197
Molecular FormulaC6H13N2O2S-
Molecular Weight177.25 g/mol
Exact Mass177.07
IUPAC Nameethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C=C\N.CCS(=O)[O-]
InChIInChI=1S/C4H8N2.C2H6O2S/c1-6-4-2-3-5;1-2-5(3)4/h2-4H,5H2,1H3;2H2,1H3,(H,3,4)/p-1/b3-2-,6-4+;
InChIKeyIPIYBVNGOHDQPZ-KZYLVNJUSA-M
XLogP0.04
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine?
The IUPAC name of ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine (CID 145468197) is ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine is C/N=C/C=C\N.CCS(=O)[O-].
What is the InChIKey of ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine?
The InChIKey is IPIYBVNGOHDQPZ-KZYLVNJUSA-M. The full InChI is InChI=1S/C4H8N2.C2H6O2S/c1-6-4-2-3-5;1-2-5(3)4/h2-4H,5H2,1H3;2H2,1H3,(H,3,4)/p-1/b3-2-,6-4+;.
What are the key properties of ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine?
ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine has a molecular weight of 177.25 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfinate;(Z)-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 145468197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).