1,1-diaminoethanesulfinate

C2H7N2O2S- — CID 90404877

IUPAC1,1-diaminoethanesulfinate
SMILESCC(N)(N)S(=O)[O-]
InChIInChI=1S/C2H8N2O2S/c1-2(3,4)7(5)6/h3-4H2,1H3,(H,5,6)/p-1
InChIKeyVXOCBOCJOIFUTF-UHFFFAOYSA-M
MW123.16 g/mol
LogP-1.54
Rot. Bonds1

About 1,1-diaminoethanesulfinate

1,1-diaminoethanesulfinate (PubChem CID 90404877) has the molecular formula C2H7N2O2S- and a molecular weight of 123.16 g/mol. Its IUPAC name is 1,1-diaminoethanesulfinate.

Molecular Properties

Compound Name1,1-diaminoethanesulfinate
PubChem CID90404877
Molecular FormulaC2H7N2O2S-
Molecular Weight123.16 g/mol
Exact Mass123.02
IUPAC Name1,1-diaminoethanesulfinate
SMILESCC(N)(N)S(=O)[O-]
InChIInChI=1S/C2H8N2O2S/c1-2(3,4)7(5)6/h3-4H2,1H3,(H,5,6)/p-1
InChIKeyVXOCBOCJOIFUTF-UHFFFAOYSA-M
XLogP-1.54
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium 1,1-difluoroethanesulfinate
CID 117065045
4-amino-2-methylbutane-2-sulfinate;hydrochloride
CID 146503957
ethane;trifluoromethanesulfinate
CID 89437311
1,1-dicyanoethanesulfinate
CID 166862997
3-ethyl-2,2-dimethylpentane-3-sulfinate
CID 57421679
2-methylpent-3-yne-2-sulfinate
CID 90961293
CID 174084849
CID 174084849
[methyl(sulfinato)amino]methane
CID 6415703
CID 175447922
CID 175447922
2-methyl-2-[2-methylbutan-2-yl(sulfinato)amino]butane
CID 91586029
tris(trifluoromethanesulfinate);ytterbium(3+)
CID 134992343
potassium;2-methylpropan-2-olate;methylsulfinylmethane
CID 87549036

Frequently Asked Questions

What is the IUPAC name of 1,1-diaminoethanesulfinate?
The IUPAC name of 1,1-diaminoethanesulfinate (CID 90404877) is 1,1-diaminoethanesulfinate.
What is the SMILES notation for 1,1-diaminoethanesulfinate?
The canonical SMILES for 1,1-diaminoethanesulfinate is CC(N)(N)S(=O)[O-].
What is the InChIKey of 1,1-diaminoethanesulfinate?
The InChIKey is VXOCBOCJOIFUTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H8N2O2S/c1-2(3,4)7(5)6/h3-4H2,1H3,(H,5,6)/p-1.
What are the key properties of 1,1-diaminoethanesulfinate?
1,1-diaminoethanesulfinate has a molecular weight of 123.16 g/mol, XLogP of -1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminoethanesulfinate is sourced from PubChem (CID 90404877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).