1-nitro-2-(sulfinatoamino)ethane

C2H5N2O4S- — CID 91512243

IUPAC1-nitro-2-(sulfinatoamino)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)/p-1
InChIKeyXUNSFXZELQRCGJ-UHFFFAOYSA-M
MW153.14 g/mol
LogP-1.35
Rot. Bonds4

About 1-nitro-2-(sulfinatoamino)ethane

1-nitro-2-(sulfinatoamino)ethane (PubChem CID 91512243) has the molecular formula C2H5N2O4S- and a molecular weight of 153.14 g/mol. Its IUPAC name is 1-nitro-2-(sulfinatoamino)ethane.

Molecular Properties

Compound Name1-nitro-2-(sulfinatoamino)ethane
PubChem CID91512243
Molecular FormulaC2H5N2O4S-
Molecular Weight153.14 g/mol
Exact Mass153.00
IUPAC Name1-nitro-2-(sulfinatoamino)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)/p-1
InChIKeyXUNSFXZELQRCGJ-UHFFFAOYSA-M
XLogP-1.35
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-Nitroethanamine
CID 11378445
2,2-Dinitroethan-1-amine
CID 15180700
1-Nitro-2-(sulfinoamino)ethane
CID 91512244

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(sulfinatoamino)ethane?
The IUPAC name of 1-nitro-2-(sulfinatoamino)ethane (CID 91512243) is 1-nitro-2-(sulfinatoamino)ethane.
What is the SMILES notation for 1-nitro-2-(sulfinatoamino)ethane?
The canonical SMILES for 1-nitro-2-(sulfinatoamino)ethane is O=[N+]([O-])CCNS(=O)[O-].
What is the InChIKey of 1-nitro-2-(sulfinatoamino)ethane?
The InChIKey is XUNSFXZELQRCGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6N2O4S/c5-4(6)2-1-3-9(7)8/h3H,1-2H2,(H,7,8)/p-1.
What are the key properties of 1-nitro-2-(sulfinatoamino)ethane?
1-nitro-2-(sulfinatoamino)ethane has a molecular weight of 153.14 g/mol, XLogP of -1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(sulfinatoamino)ethane is sourced from PubChem (CID 91512243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).