2-ethyl-1,3-benzoxazole-5-thiol

C9H9NOS — CID 131010364

IUPAC2-ethyl-1,3-benzoxazole-5-thiol
SMILESCCc1nc2cc(S)ccc2o1
InChIInChI=1S/C9H9NOS/c1-2-9-10-7-5-6(12)3-4-8(7)11-9/h3-5,12H,2H2,1H3
InChIKeyAXQNWZBYZHXQFR-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.68
Rot. Bonds1

About 2-ethyl-1,3-benzoxazole-5-thiol

2-ethyl-1,3-benzoxazole-5-thiol (PubChem CID 131010364) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-ethyl-1,3-benzoxazole-5-thiol.

Molecular Properties

Compound Name2-ethyl-1,3-benzoxazole-5-thiol
PubChem CID131010364
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name2-ethyl-1,3-benzoxazole-5-thiol
SMILESCCc1nc2cc(S)ccc2o1
InChIInChI=1S/C9H9NOS/c1-2-9-10-7-5-6(12)3-4-8(7)11-9/h3-5,12H,2H2,1H3
InChIKeyAXQNWZBYZHXQFR-UHFFFAOYSA-N
XLogP2.68
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-ethyl-1,3-benzoxazole-5-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-N-methyl-1,3-benzoxazol-5-amine
CID 63090196
2-ethyl-5-methylsulfanyl-1,3-benzoxazole
CID 131029020
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
2-ethyl-1,3-benzoxazole
CID 23239
2-ethyl-N-hexyl-1,3-benzoxazol-5-amine
CID 63451586
2-propan-2-yl-1,3-benzoxazole-5-thiol
CID 138604621
2-(2-ethyl-1,3-benzoxazol-5-yl)acetate
CID 6986797
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
2-ethyl-N-(3-methylbutan-2-yl)-1,3-benzoxazol-5-amine
CID 54866667
1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82285124
ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
CID 1214797
3-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]propan-1-amine
CID 117098165

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-benzoxazole-5-thiol?
The IUPAC name of 2-ethyl-1,3-benzoxazole-5-thiol (CID 131010364) is 2-ethyl-1,3-benzoxazole-5-thiol.
What is the SMILES notation for 2-ethyl-1,3-benzoxazole-5-thiol?
The canonical SMILES for 2-ethyl-1,3-benzoxazole-5-thiol is CCc1nc2cc(S)ccc2o1.
What is the InChIKey of 2-ethyl-1,3-benzoxazole-5-thiol?
The InChIKey is AXQNWZBYZHXQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-2-9-10-7-5-6(12)3-4-8(7)11-9/h3-5,12H,2H2,1H3.
What are the key properties of 2-ethyl-1,3-benzoxazole-5-thiol?
2-ethyl-1,3-benzoxazole-5-thiol has a molecular weight of 179.24 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-benzoxazole-5-thiol is sourced from PubChem (CID 131010364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).