3-nitro-1,2-benzoxathiine

C8H5NO3S — CID 70395522

IUPAC3-nitro-1,2-benzoxathiine
SMILESO=[N+]([O-])C1=Cc2ccccc2OS1
InChIInChI=1S/C8H5NO3S/c10-9(11)8-5-6-3-1-2-4-7(6)12-13-8/h1-5H
InChIKeyGBIUBFUEDZWUIS-UHFFFAOYSA-N
MW195.20 g/mol
LogP2.30
Rot. Bonds1

About 3-nitro-1,2-benzoxathiine

3-nitro-1,2-benzoxathiine (PubChem CID 70395522) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 3-nitro-1,2-benzoxathiine.

Molecular Properties

Compound Name3-nitro-1,2-benzoxathiine
PubChem CID70395522
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name3-nitro-1,2-benzoxathiine
SMILESO=[N+]([O-])C1=Cc2ccccc2OS1
InChIInChI=1S/C8H5NO3S/c10-9(11)8-5-6-3-1-2-4-7(6)12-13-8/h1-5H
InChIKeyGBIUBFUEDZWUIS-UHFFFAOYSA-N
XLogP2.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 52.30
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1,2-benzoxathiine?
The IUPAC name of 3-nitro-1,2-benzoxathiine (CID 70395522) is 3-nitro-1,2-benzoxathiine.
What is the SMILES notation for 3-nitro-1,2-benzoxathiine?
The canonical SMILES for 3-nitro-1,2-benzoxathiine is O=[N+]([O-])C1=Cc2ccccc2OS1.
What is the InChIKey of 3-nitro-1,2-benzoxathiine?
The InChIKey is GBIUBFUEDZWUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c10-9(11)8-5-6-3-1-2-4-7(6)12-13-8/h1-5H.
What are the key properties of 3-nitro-1,2-benzoxathiine?
3-nitro-1,2-benzoxathiine has a molecular weight of 195.20 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1,2-benzoxathiine is sourced from PubChem (CID 70395522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).