6-nitro-3H-1,3-benzoxazole-2-thione

C7H4N2O3S — CID 2064157

IUPAC6-nitro-3H-1,3-benzoxazole-2-thione
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C7H4N2O3S/c10-9(11)4-1-2-5-6(3-4)12-7(13)8-5/h1-3H,(H,8,13)
InChIKeyGCVNWXZRBBCASB-UHFFFAOYSA-N
MW196.19 g/mol
LogP2.40
Rot. Bonds1

About 6-nitro-3H-1,3-benzoxazole-2-thione

6-nitro-3H-1,3-benzoxazole-2-thione (PubChem CID 2064157) has the molecular formula C7H4N2O3S and a molecular weight of 196.19 g/mol. Its IUPAC name is 6-nitro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-nitro-3H-1,3-benzoxazole-2-thione
PubChem CID2064157
Molecular FormulaC7H4N2O3S
Molecular Weight196.19 g/mol
Exact Mass195.99
IUPAC Name6-nitro-3H-1,3-benzoxazole-2-thione
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C7H4N2O3S/c10-9(11)4-1-2-5-6(3-4)12-7(13)8-5/h1-3H,(H,8,13)
InChIKeyGCVNWXZRBBCASB-UHFFFAOYSA-N
XLogP2.40
TPSA72.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 52.40
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 6-nitro-3H-1,3-benzoxazole-2-thione (CID 2064157) is 6-nitro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-nitro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-nitro-3H-1,3-benzoxazole-2-thione is O=[N+]([O-])c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of 6-nitro-3H-1,3-benzoxazole-2-thione?
The InChIKey is GCVNWXZRBBCASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3S/c10-9(11)4-1-2-5-6(3-4)12-7(13)8-5/h1-3H,(H,8,13).
What are the key properties of 6-nitro-3H-1,3-benzoxazole-2-thione?
6-nitro-3H-1,3-benzoxazole-2-thione has a molecular weight of 196.19 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 2064157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).