2-nitropropane-1-sulfinate

C3H6NO4S- — CID 57200559

IUPAC2-nitropropane-1-sulfinate
SMILESCC(CS(=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H7NO4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,7,8)/p-1
InChIKeyNJZQPOYXASVFEN-UHFFFAOYSA-M
MW152.15 g/mol
LogP-0.47
Rot. Bonds3

About 2-nitropropane-1-sulfinate

2-nitropropane-1-sulfinate (PubChem CID 57200559) has the molecular formula C3H6NO4S- and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-nitropropane-1-sulfinate.

Molecular Properties

Compound Name2-nitropropane-1-sulfinate
PubChem CID57200559
Molecular FormulaC3H6NO4S-
Molecular Weight152.15 g/mol
Exact Mass152.00
IUPAC Name2-nitropropane-1-sulfinate
SMILESCC(CS(=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H7NO4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,7,8)/p-1
InChIKeyNJZQPOYXASVFEN-UHFFFAOYSA-M
XLogP-0.47
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-nitropropane-1-sulfinate?
The IUPAC name of 2-nitropropane-1-sulfinate (CID 57200559) is 2-nitropropane-1-sulfinate.
What is the SMILES notation for 2-nitropropane-1-sulfinate?
The canonical SMILES for 2-nitropropane-1-sulfinate is CC(CS(=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-nitropropane-1-sulfinate?
The InChIKey is NJZQPOYXASVFEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7NO4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,7,8)/p-1.
What are the key properties of 2-nitropropane-1-sulfinate?
2-nitropropane-1-sulfinate has a molecular weight of 152.15 g/mol, XLogP of -0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropropane-1-sulfinate is sourced from PubChem (CID 57200559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).