2-amino-1,3-benzoxazole-6-thiol

C7H6N2OS — CID 130877164

IUPAC2-amino-1,3-benzoxazole-6-thiol
SMILESNc1nc2ccc(S)cc2o1
InChIInChI=1S/C7H6N2OS/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H2,8,9)
InChIKeyGWWPQNCGINKMNJ-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.70
Rot. Bonds

About 2-amino-1,3-benzoxazole-6-thiol

2-amino-1,3-benzoxazole-6-thiol (PubChem CID 130877164) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 2-amino-1,3-benzoxazole-6-thiol.

Molecular Properties

Compound Name2-amino-1,3-benzoxazole-6-thiol
PubChem CID130877164
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name2-amino-1,3-benzoxazole-6-thiol
SMILESNc1nc2ccc(S)cc2o1
InChIInChI=1S/C7H6N2OS/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H2,8,9)
InChIKeyGWWPQNCGINKMNJ-UHFFFAOYSA-N
XLogP1.70
TPSA52.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,3-benzoxazole-6-thiol?
The IUPAC name of 2-amino-1,3-benzoxazole-6-thiol (CID 130877164) is 2-amino-1,3-benzoxazole-6-thiol.
What is the SMILES notation for 2-amino-1,3-benzoxazole-6-thiol?
The canonical SMILES for 2-amino-1,3-benzoxazole-6-thiol is Nc1nc2ccc(S)cc2o1.
What is the InChIKey of 2-amino-1,3-benzoxazole-6-thiol?
The InChIKey is GWWPQNCGINKMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H2,8,9).
What are the key properties of 2-amino-1,3-benzoxazole-6-thiol?
2-amino-1,3-benzoxazole-6-thiol has a molecular weight of 166.21 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-benzoxazole-6-thiol is sourced from PubChem (CID 130877164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).