3,5-dimethyl-1,3-benzoxazole-2-thione

C9H9NOS — CID 848529

IUPAC3,5-dimethyl-1,3-benzoxazole-2-thione
SMILESCc1ccc2oc(=S)n(C)c2c1
InChIInChI=1S/C9H9NOS/c1-6-3-4-8-7(5-6)10(2)9(12)11-8/h3-5H,1-2H3
InChIKeyWJRBNMRCNVIWFB-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.81
Rot. Bonds

About 3,5-dimethyl-1,3-benzoxazole-2-thione

3,5-dimethyl-1,3-benzoxazole-2-thione (PubChem CID 848529) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3,5-dimethyl-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3,5-dimethyl-1,3-benzoxazole-2-thione
PubChem CID848529
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3,5-dimethyl-1,3-benzoxazole-2-thione
SMILESCc1ccc2oc(=S)n(C)c2c1
InChIInChI=1S/C9H9NOS/c1-6-3-4-8-7(5-6)10(2)9(12)11-8/h3-5H,1-2H3
InChIKeyWJRBNMRCNVIWFB-UHFFFAOYSA-N
XLogP2.81
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
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 3,5-dimethyl-1,3-benzoxazole-2-thione?
The IUPAC name of 3,5-dimethyl-1,3-benzoxazole-2-thione (CID 848529) is 3,5-dimethyl-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3,5-dimethyl-1,3-benzoxazole-2-thione?
The canonical SMILES for 3,5-dimethyl-1,3-benzoxazole-2-thione is Cc1ccc2oc(=S)n(C)c2c1.
What is the InChIKey of 3,5-dimethyl-1,3-benzoxazole-2-thione?
The InChIKey is WJRBNMRCNVIWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-6-3-4-8-7(5-6)10(2)9(12)11-8/h3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-1,3-benzoxazole-2-thione?
3,5-dimethyl-1,3-benzoxazole-2-thione has a molecular weight of 179.24 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,3-benzoxazole-2-thione is sourced from PubChem (CID 848529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).