2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol

C6H13N3O3S — CID 71321939

IUPAC2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol
SMILESO=[N+]([O-])C=C(NCCO)NCCS
InChIInChI=1S/C6H13N3O3S/c10-3-1-7-6(5-9(11)12)8-2-4-13/h5,7-8,10,13H,1-4H2
InChIKeyUTOMJNYPQDOQNB-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.84
Rot. Bonds7

About 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol

2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol (PubChem CID 71321939) has the molecular formula C6H13N3O3S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol
PubChem CID71321939
Molecular FormulaC6H13N3O3S
Molecular Weight207.25 g/mol
Exact Mass207.07
IUPAC Name2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol
SMILESO=[N+]([O-])C=C(NCCO)NCCS
InChIInChI=1S/C6H13N3O3S/c10-3-1-7-6(5-9(11)12)8-2-4-13/h5,7-8,10,13H,1-4H2
InChIKeyUTOMJNYPQDOQNB-UHFFFAOYSA-N
XLogP-0.84
TPSA87.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol?
The IUPAC name of 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol (CID 71321939) is 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol.
What is the SMILES notation for 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol?
The canonical SMILES for 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol is O=[N+]([O-])C=C(NCCO)NCCS.
What is the InChIKey of 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol?
The InChIKey is UTOMJNYPQDOQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3S/c10-3-1-7-6(5-9(11)12)8-2-4-13/h5,7-8,10,13H,1-4H2.
What are the key properties of 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol?
2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol has a molecular weight of 207.25 g/mol, XLogP of -0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-nitro-1-(2-sulfanylethylamino)ethenyl]amino]ethanol is sourced from PubChem (CID 71321939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).