2-propan-2-yl-1,3-benzoxazole-5-thiol

C10H11NOS — CID 138604621

IUPAC2-propan-2-yl-1,3-benzoxazole-5-thiol
SMILESCC(C)c1nc2cc(S)ccc2o1
InChIInChI=1S/C10H11NOS/c1-6(2)10-11-8-5-7(13)3-4-9(8)12-10/h3-6,13H,1-2H3
InChIKeyGFACFPAXOZONLL-UHFFFAOYSA-N
MW193.27 g/mol
LogP3.24
Rot. Bonds1

About 2-propan-2-yl-1,3-benzoxazole-5-thiol

2-propan-2-yl-1,3-benzoxazole-5-thiol (PubChem CID 138604621) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-propan-2-yl-1,3-benzoxazole-5-thiol.

Molecular Properties

Compound Name2-propan-2-yl-1,3-benzoxazole-5-thiol
PubChem CID138604621
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name2-propan-2-yl-1,3-benzoxazole-5-thiol
SMILESCC(C)c1nc2cc(S)ccc2o1
InChIInChI=1S/C10H11NOS/c1-6(2)10-11-8-5-7(13)3-4-9(8)12-10/h3-6,13H,1-2H3
InChIKeyGFACFPAXOZONLL-UHFFFAOYSA-N
XLogP3.24
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(difluoromethyl)-2-propan-2-yl-1,3-benzoxazole
CID 84678196
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
CID 15662276
2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-2-amine
CID 83888273
2-ethyl-1,3-benzoxazole-5-thiol
CID 131010364
N-cyclopropyl-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 103439136
N-heptyl-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745098
N-(5-methylhexan-2-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745091
N-(3-methylbutyl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745087
1-(2-propan-2-yl-1,3-benzoxazol-5-yl)cyclohexan-1-amine
CID 117399850
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,3-benzoxazole-5-thiol?
The IUPAC name of 2-propan-2-yl-1,3-benzoxazole-5-thiol (CID 138604621) is 2-propan-2-yl-1,3-benzoxazole-5-thiol.
What is the SMILES notation for 2-propan-2-yl-1,3-benzoxazole-5-thiol?
The canonical SMILES for 2-propan-2-yl-1,3-benzoxazole-5-thiol is CC(C)c1nc2cc(S)ccc2o1.
What is the InChIKey of 2-propan-2-yl-1,3-benzoxazole-5-thiol?
The InChIKey is GFACFPAXOZONLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-6(2)10-11-8-5-7(13)3-4-9(8)12-10/h3-6,13H,1-2H3.
What are the key properties of 2-propan-2-yl-1,3-benzoxazole-5-thiol?
2-propan-2-yl-1,3-benzoxazole-5-thiol has a molecular weight of 193.27 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3-benzoxazole-5-thiol is sourced from PubChem (CID 138604621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).