1-nitro-2-(sulfinoamino)ethane

C2H6N2O4S — CID 91512244

IUPAC1-nitro-2-(sulfinoamino)ethane
SMILESO=[N+]([O-])CCNS(=O)O
InChIInChI=1S/C2H6N2O4S/c5-4(6)2-1-3-9(7)8/h3H,1-2H2,(H,7,8)
InChIKeyXUNSFXZELQRCGJ-UHFFFAOYSA-N
MW154.15 g/mol
LogP-1.01
Rot. Bonds4

About 1-nitro-2-(sulfinoamino)ethane

1-nitro-2-(sulfinoamino)ethane (PubChem CID 91512244) has the molecular formula C2H6N2O4S and a molecular weight of 154.15 g/mol. Its IUPAC name is 1-nitro-2-(sulfinoamino)ethane.

Molecular Properties

Compound Name1-nitro-2-(sulfinoamino)ethane
PubChem CID91512244
Molecular FormulaC2H6N2O4S
Molecular Weight154.15 g/mol
Exact Mass154.00
IUPAC Name1-nitro-2-(sulfinoamino)ethane
SMILESO=[N+]([O-])CCNS(=O)O
InChIInChI=1S/C2H6N2O4S/c5-4(6)2-1-3-9(7)8/h3H,1-2H2,(H,7,8)
InChIKeyXUNSFXZELQRCGJ-UHFFFAOYSA-N
XLogP-1.01
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Nitropropylsulfamic acid
CID 88686939
1-Nitro-2-(sulfinatoamino)ethane
CID 91512243

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(sulfinoamino)ethane?
The IUPAC name of 1-nitro-2-(sulfinoamino)ethane (CID 91512244) is 1-nitro-2-(sulfinoamino)ethane.
What is the SMILES notation for 1-nitro-2-(sulfinoamino)ethane?
The canonical SMILES for 1-nitro-2-(sulfinoamino)ethane is O=[N+]([O-])CCNS(=O)O.
What is the InChIKey of 1-nitro-2-(sulfinoamino)ethane?
The InChIKey is XUNSFXZELQRCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2O4S/c5-4(6)2-1-3-9(7)8/h3H,1-2H2,(H,7,8).
What are the key properties of 1-nitro-2-(sulfinoamino)ethane?
1-nitro-2-(sulfinoamino)ethane has a molecular weight of 154.15 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(sulfinoamino)ethane is sourced from PubChem (CID 91512244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).