4-hydroxy-3H-1,3-benzoxazole-2-thione

C7H5NO2S — CID 3033576

IUPAC4-hydroxy-3H-1,3-benzoxazole-2-thione
SMILESOc1cccc2oc(=S)[nH]c12
InChIInChI=1S/C7H5NO2S/c9-4-2-1-3-5-6(4)8-7(11)10-5/h1-3,9H,(H,8,11)
InChIKeyVNDCJUYCWFLPPM-UHFFFAOYSA-N
MW167.19 g/mol
LogP2.20
Rot. Bonds

About 4-hydroxy-3H-1,3-benzoxazole-2-thione

4-hydroxy-3H-1,3-benzoxazole-2-thione (PubChem CID 3033576) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is 4-hydroxy-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3H-1,3-benzoxazole-2-thione
PubChem CID3033576
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name4-hydroxy-3H-1,3-benzoxazole-2-thione
SMILESOc1cccc2oc(=S)[nH]c12
InChIInChI=1S/C7H5NO2S/c9-4-2-1-3-5-6(4)8-7(11)10-5/h1-3,9H,(H,8,11)
InChIKeyVNDCJUYCWFLPPM-UHFFFAOYSA-N
XLogP2.20
TPSA49.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 4-hydroxy-3H-1,3-benzoxazole-2-thione (CID 3033576) is 4-hydroxy-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 4-hydroxy-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 4-hydroxy-3H-1,3-benzoxazole-2-thione is Oc1cccc2oc(=S)[nH]c12.
What is the InChIKey of 4-hydroxy-3H-1,3-benzoxazole-2-thione?
The InChIKey is VNDCJUYCWFLPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c9-4-2-1-3-5-6(4)8-7(11)10-5/h1-3,9H,(H,8,11).
What are the key properties of 4-hydroxy-3H-1,3-benzoxazole-2-thione?
4-hydroxy-3H-1,3-benzoxazole-2-thione has a molecular weight of 167.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 3033576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).