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

C8H7NO3S — CID 18966942

IUPAC6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione
SMILESCOc1cc(O)cc2oc(=S)[nH]c12
InChIInChI=1S/C8H7NO3S/c1-11-5-2-4(10)3-6-7(5)9-8(13)12-6/h2-3,10H,1H3,(H,9,13)
InChIKeyLJMISWBXNODRMB-UHFFFAOYSA-N
MW197.21 g/mol
LogP2.20
Rot. Bonds1

About 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione

6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione (PubChem CID 18966942) has the molecular formula C8H7NO3S and a molecular weight of 197.21 g/mol. Its IUPAC name is 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione
PubChem CID18966942
Molecular FormulaC8H7NO3S
Molecular Weight197.21 g/mol
Exact Mass197.01
IUPAC Name6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione
SMILESCOc1cc(O)cc2oc(=S)[nH]c12
InChIInChI=1S/C8H7NO3S/c1-11-5-2-4(10)3-6-7(5)9-8(13)12-6/h2-3,10H,1H3,(H,9,13)
InChIKeyLJMISWBXNODRMB-UHFFFAOYSA-N
XLogP2.20
TPSA58.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione (CID 18966942) is 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione is COc1cc(O)cc2oc(=S)[nH]c12.
What is the InChIKey of 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione?
The InChIKey is LJMISWBXNODRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-11-5-2-4(10)3-6-7(5)9-8(13)12-6/h2-3,10H,1H3,(H,9,13).
What are the key properties of 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione?
6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione has a molecular weight of 197.21 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methoxy-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 18966942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).