3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate

C9H9N2O5S2- — CID 174238793

IUPAC3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate
SMILESO=[N+]([O-])c1cc(S(=O)[O-])cc2c1NC(CO)CS2
InChIInChI=1S/C9H10N2O5S2/c12-3-5-4-17-8-2-6(18(15)16)1-7(11(13)14)9(8)10-5/h1-2,5,10,12H,3-4H2,(H,15,16)/p-1
InChIKeyXDBJMFCUKWBHLU-UHFFFAOYSA-M
MW289.31 g/mol
LogP0.71
Rot. Bonds3

About 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate

3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate (PubChem CID 174238793) has the molecular formula C9H9N2O5S2- and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate
PubChem CID174238793
Molecular FormulaC9H9N2O5S2-
Molecular Weight289.31 g/mol
Exact Mass289.00
IUPAC Name3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate
SMILESO=[N+]([O-])c1cc(S(=O)[O-])cc2c1NC(CO)CS2
InChIInChI=1S/C9H10N2O5S2/c12-3-5-4-17-8-2-6(18(15)16)1-7(11(13)14)9(8)10-5/h1-2,5,10,12H,3-4H2,(H,15,16)/p-1
InChIKeyXDBJMFCUKWBHLU-UHFFFAOYSA-M
XLogP0.71
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate?
The IUPAC name of 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate (CID 174238793) is 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate.
What is the SMILES notation for 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate?
The canonical SMILES for 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate is O=[N+]([O-])c1cc(S(=O)[O-])cc2c1NC(CO)CS2.
What is the InChIKey of 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate?
The InChIKey is XDBJMFCUKWBHLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N2O5S2/c12-3-5-4-17-8-2-6(18(15)16)1-7(11(13)14)9(8)10-5/h1-2,5,10,12H,3-4H2,(H,15,16)/p-1.
What are the key properties of 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate?
3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate has a molecular weight of 289.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazine-7-sulfinate is sourced from PubChem (CID 174238793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).