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

C7H4N2O3S — CID 786293

IUPAC5-nitro-3H-1,3-benzoxazole-2-thione
SMILESO=[N+]([O-])c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C7H4N2O3S/c10-9(11)4-1-2-6-5(3-4)8-7(13)12-6/h1-3H,(H,8,13)
InChIKeyFQOGSTGLRLMQOV-UHFFFAOYSA-N
MW196.19 g/mol
LogP2.40
Rot. Bonds1

About 5-nitro-3H-1,3-benzoxazole-2-thione

5-nitro-3H-1,3-benzoxazole-2-thione (PubChem CID 786293) has the molecular formula C7H4N2O3S and a molecular weight of 196.19 g/mol. Its IUPAC name is 5-nitro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-nitro-3H-1,3-benzoxazole-2-thione
PubChem CID786293
Molecular FormulaC7H4N2O3S
Molecular Weight196.19 g/mol
Exact Mass195.99
IUPAC Name5-nitro-3H-1,3-benzoxazole-2-thione
SMILESO=[N+]([O-])c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C7H4N2O3S/c10-9(11)4-1-2-6-5(3-4)8-7(13)12-6/h1-3H,(H,8,13)
InChIKeyFQOGSTGLRLMQOV-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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Related Compounds

2-Mercaptobenzoxazole
CID 712377
5-Amino-2,3-dihydro-1,3-benzoxazol-2-one
CID 26856
5-Nitro-2,3-dihydro-1,3-benzoxazol-2-one
CID 263965
(E)-2-(2,3,3-trichloro-1-nitroallylidene)-2,3-dihydrobenzo[d]oxazole
CID 5405138
1-(2-Methoxy-5-nitrophenyl)-3-phenylthiourea
CID 792302
6-Nitro-benzooxazole-2-thiol
CID 2064157
4-Nitro-1,3-benzoxazole-2-thiol
CID 22666196
5-Fluorobenzoxazole-2-thiol
CID 10797208
7-Aminobenzo[D]oxazole-2-thiol
CID 57590538
2-Methoxy-n-methyl-5-nitroaniline
CID 264615
1-(2-Methoxy-5-nitrophenyl)-2-thiourea
CID 2759603
6-fluoro-5-nitro-2(3H)-benzoxazolone
CID 13772111

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-nitro-3H-1,3-benzoxazole-2-thione (CID 786293) is 5-nitro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-nitro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-nitro-3H-1,3-benzoxazole-2-thione is O=[N+]([O-])c1ccc2oc(=S)[nH]c2c1.
What is the InChIKey of 5-nitro-3H-1,3-benzoxazole-2-thione?
The InChIKey is FQOGSTGLRLMQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3S/c10-9(11)4-1-2-6-5(3-4)8-7(13)12-6/h1-3H,(H,8,13).
What are the key properties of 5-nitro-3H-1,3-benzoxazole-2-thione?
5-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 5-nitro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 786293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).