7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione

C8H6BrNOS — CID 62369056

IUPAC7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione
SMILESCc1cc(Br)c2oc(=S)[nH]c2c1
InChIInChI=1S/C8H6BrNOS/c1-4-2-5(9)7-6(3-4)10-8(12)11-7/h2-3H,1H3,(H,10,12)
InChIKeyNPMJPJMXICUQEZ-UHFFFAOYSA-N
MW244.11 g/mol
LogP3.56
Rot. Bonds

About 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione

7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione (PubChem CID 62369056) has the molecular formula C8H6BrNOS and a molecular weight of 244.11 g/mol. Its IUPAC name is 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione
PubChem CID62369056
Molecular FormulaC8H6BrNOS
Molecular Weight244.11 g/mol
Exact Mass242.94
IUPAC Name7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione
SMILESCc1cc(Br)c2oc(=S)[nH]c2c1
InChIInChI=1S/C8H6BrNOS/c1-4-2-5(9)7-6(3-4)10-8(12)11-7/h2-3H,1H3,(H,10,12)
InChIKeyNPMJPJMXICUQEZ-UHFFFAOYSA-N
XLogP3.56
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione (CID 62369056) is 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione is Cc1cc(Br)c2oc(=S)[nH]c2c1.
What is the InChIKey of 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione?
The InChIKey is NPMJPJMXICUQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNOS/c1-4-2-5(9)7-6(3-4)10-8(12)11-7/h2-3H,1H3,(H,10,12).
What are the key properties of 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione?
7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione has a molecular weight of 244.11 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 62369056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).