6-tert-butyl-3H-1,3-benzoxazole-2-thione

C11H13NOS — CID 14177714

IUPAC6-tert-butyl-3H-1,3-benzoxazole-2-thione
SMILESCC(C)(C)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C11H13NOS/c1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8/h4-6H,1-3H3,(H,12,14)
InChIKeyAOUAYGSFAYEABZ-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.79
Rot. Bonds

About 6-tert-butyl-3H-1,3-benzoxazole-2-thione

6-tert-butyl-3H-1,3-benzoxazole-2-thione (PubChem CID 14177714) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 6-tert-butyl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-tert-butyl-3H-1,3-benzoxazole-2-thione
PubChem CID14177714
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name6-tert-butyl-3H-1,3-benzoxazole-2-thione
SMILESCC(C)(C)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C11H13NOS/c1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8/h4-6H,1-3H3,(H,12,14)
InChIKeyAOUAYGSFAYEABZ-UHFFFAOYSA-N
XLogP3.79
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-3H-1,3-benzoxazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 6-tert-butyl-3H-1,3-benzoxazole-2-thione (CID 14177714) is 6-tert-butyl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-tert-butyl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-tert-butyl-3H-1,3-benzoxazole-2-thione is CC(C)(C)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of 6-tert-butyl-3H-1,3-benzoxazole-2-thione?
The InChIKey is AOUAYGSFAYEABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8/h4-6H,1-3H3,(H,12,14).
What are the key properties of 6-tert-butyl-3H-1,3-benzoxazole-2-thione?
6-tert-butyl-3H-1,3-benzoxazole-2-thione has a molecular weight of 207.30 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 14177714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).