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

C9H8N4OS — CID 169324958

IUPAC6-azido-2-ethylsulfanyl-1,3-benzoxazole
SMILESCCSc1nc2ccc(N=[N+]=[N-])cc2o1
InChIInChI=1S/C9H8N4OS/c1-2-15-9-11-7-4-3-6(12-13-10)5-8(7)14-9/h3-5H,2H2,1H3
InChIKeyZGSDENQBVVKOAW-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.88
Rot. Bonds3

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

6-azido-2-ethylsulfanyl-1,3-benzoxazole (PubChem CID 169324958) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 6-azido-2-ethylsulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-azido-2-ethylsulfanyl-1,3-benzoxazole
PubChem CID169324958
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name6-azido-2-ethylsulfanyl-1,3-benzoxazole
SMILESCCSc1nc2ccc(N=[N+]=[N-])cc2o1
InChIInChI=1S/C9H8N4OS/c1-2-15-9-11-7-4-3-6(12-13-10)5-8(7)14-9/h3-5H,2H2,1H3
InChIKeyZGSDENQBVVKOAW-UHFFFAOYSA-N
XLogP3.88
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-2-ethylsulfanyl-1,3-benzoxazole?
The IUPAC name of 6-azido-2-ethylsulfanyl-1,3-benzoxazole (CID 169324958) is 6-azido-2-ethylsulfanyl-1,3-benzoxazole.
What is the SMILES notation for 6-azido-2-ethylsulfanyl-1,3-benzoxazole?
The canonical SMILES for 6-azido-2-ethylsulfanyl-1,3-benzoxazole is CCSc1nc2ccc(N=[N+]=[N-])cc2o1.
What is the InChIKey of 6-azido-2-ethylsulfanyl-1,3-benzoxazole?
The InChIKey is ZGSDENQBVVKOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c1-2-15-9-11-7-4-3-6(12-13-10)5-8(7)14-9/h3-5H,2H2,1H3.
What are the key properties of 6-azido-2-ethylsulfanyl-1,3-benzoxazole?
6-azido-2-ethylsulfanyl-1,3-benzoxazole has a molecular weight of 220.26 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-2-ethylsulfanyl-1,3-benzoxazole is sourced from PubChem (CID 169324958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).