1-methylidyneazaniumylethanesulfinate

C3H5NO2S — CID 147046614

IUPAC1-methylidyneazaniumylethanesulfinate
SMILESC#[N+]C(C)S(=O)[O-]
InChIInChI=1S/C3H5NO2S/c1-3(4-2)7(5)6/h2-3H,1H3
InChIKeyJZDAHYATFDZMHZ-UHFFFAOYSA-N
MW119.14 g/mol
LogP0.17
Rot. Bonds1

About 1-methylidyneazaniumylethanesulfinate

1-methylidyneazaniumylethanesulfinate (PubChem CID 147046614) has the molecular formula C3H5NO2S and a molecular weight of 119.14 g/mol. Its IUPAC name is 1-methylidyneazaniumylethanesulfinate.

Molecular Properties

Compound Name1-methylidyneazaniumylethanesulfinate
PubChem CID147046614
Molecular FormulaC3H5NO2S
Molecular Weight119.14 g/mol
Exact Mass119.00
IUPAC Name1-methylidyneazaniumylethanesulfinate
SMILESC#[N+]C(C)S(=O)[O-]
InChIInChI=1S/C3H5NO2S/c1-3(4-2)7(5)6/h2-3H,1H3
InChIKeyJZDAHYATFDZMHZ-UHFFFAOYSA-N
XLogP0.17
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.14
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(butane-2-sulfinate)
CID 88826639
1-cyanoethanesulfinate
CID 57151458
1-diazo-3-methylbutane-2-sulfinate
CID 174439974
(S)-propane-2-sulfinamide
CID 88710185
lithium;amino(fluoro)methanesulfinate;hydride
CID 174808925
1-ethoxyethanesulfinate
CID 174315970
1-aminopropan-2-yl sulfite
CID 174396129
CID 59389736
CID 59389736
strontium methanesulfinate
CID 140863677
heptane-2-sulfinate
CID 57081380
hex-3-yne-2-sulfinate
CID 91139894
1,1-diaminoethanesulfinate
CID 90404877

Frequently Asked Questions

What is the IUPAC name of 1-methylidyneazaniumylethanesulfinate?
The IUPAC name of 1-methylidyneazaniumylethanesulfinate (CID 147046614) is 1-methylidyneazaniumylethanesulfinate.
What is the SMILES notation for 1-methylidyneazaniumylethanesulfinate?
The canonical SMILES for 1-methylidyneazaniumylethanesulfinate is C#[N+]C(C)S(=O)[O-].
What is the InChIKey of 1-methylidyneazaniumylethanesulfinate?
The InChIKey is JZDAHYATFDZMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO2S/c1-3(4-2)7(5)6/h2-3H,1H3.
What are the key properties of 1-methylidyneazaniumylethanesulfinate?
1-methylidyneazaniumylethanesulfinate has a molecular weight of 119.14 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidyneazaniumylethanesulfinate is sourced from PubChem (CID 147046614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).