2-ethylsulfanyl-6-nitro-1,3-benzoxazole

C9H8N2O3S — CID 122707413

IUPAC2-ethylsulfanyl-6-nitro-1,3-benzoxazole
SMILESCCSc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C9H8N2O3S/c1-2-15-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3
InChIKeyKTUNMZDVZLOPSF-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.85
Rot. Bonds3

About 2-ethylsulfanyl-6-nitro-1,3-benzoxazole

2-ethylsulfanyl-6-nitro-1,3-benzoxazole (PubChem CID 122707413) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-ethylsulfanyl-6-nitro-1,3-benzoxazole
PubChem CID122707413
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name2-ethylsulfanyl-6-nitro-1,3-benzoxazole
SMILESCCSc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C9H8N2O3S/c1-2-15-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3
InChIKeyKTUNMZDVZLOPSF-UHFFFAOYSA-N
XLogP2.85
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
CID 11471691
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
CID 14593090
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7963617
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7963615
2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79880954
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
6-azido-2-ethylsulfanyl-1,3-benzoxazole
CID 169324958

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-ethylsulfanyl-6-nitro-1,3-benzoxazole (CID 122707413) is 2-ethylsulfanyl-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-ethylsulfanyl-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-ethylsulfanyl-6-nitro-1,3-benzoxazole is CCSc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 2-ethylsulfanyl-6-nitro-1,3-benzoxazole?
The InChIKey is KTUNMZDVZLOPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-2-15-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-6-nitro-1,3-benzoxazole?
2-ethylsulfanyl-6-nitro-1,3-benzoxazole has a molecular weight of 224.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 122707413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).