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

C8H7NOS — CID 83529189

IUPAC2-methyl-1,3-benzoxazole-5-thiol
SMILESCc1nc2cc(S)ccc2o1
InChIInChI=1S/C8H7NOS/c1-5-9-7-4-6(11)2-3-8(7)10-5/h2-4,11H,1H3
InChIKeyFCCSRWOMPBOKBI-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.42
Rot. Bonds

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

2-methyl-1,3-benzoxazole-5-thiol (PubChem CID 83529189) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 2-methyl-1,3-benzoxazole-5-thiol.

Molecular Properties

Compound Name2-methyl-1,3-benzoxazole-5-thiol
PubChem CID83529189
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name2-methyl-1,3-benzoxazole-5-thiol
SMILESCc1nc2cc(S)ccc2o1
InChIInChI=1S/C8H7NOS/c1-5-9-7-4-6(11)2-3-8(7)10-5/h2-4,11H,1H3
InChIKeyFCCSRWOMPBOKBI-UHFFFAOYSA-N
XLogP2.42
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-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-methyl-1,3-benzoxazol-5-ol
CID 10888073
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
2-propan-2-yl-1,3-benzoxazole-5-thiol
CID 138604621
2-ethyl-1,3-benzoxazole-5-thiol
CID 131010364
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol
CID 115223857
2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane
CID 143414521
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol
CID 116889685
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
2-methyl-1,3-benzoxazole-5-sulfonamide
CID 43173624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzoxazole-5-thiol?
The IUPAC name of 2-methyl-1,3-benzoxazole-5-thiol (CID 83529189) is 2-methyl-1,3-benzoxazole-5-thiol.
What is the SMILES notation for 2-methyl-1,3-benzoxazole-5-thiol?
The canonical SMILES for 2-methyl-1,3-benzoxazole-5-thiol is Cc1nc2cc(S)ccc2o1.
What is the InChIKey of 2-methyl-1,3-benzoxazole-5-thiol?
The InChIKey is FCCSRWOMPBOKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-5-9-7-4-6(11)2-3-8(7)10-5/h2-4,11H,1H3.
What are the key properties of 2-methyl-1,3-benzoxazole-5-thiol?
2-methyl-1,3-benzoxazole-5-thiol has a molecular weight of 165.22 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzoxazole-5-thiol is sourced from PubChem (CID 83529189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).