6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole

C13H17NO3S — CID 58209111

IUPAC6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2nc(CS(C)(=O)=O)oc2c1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)9-5-6-10-11(7-9)17-12(14-10)8-18(4,15)16/h5-7H,8H2,1-4H3
InChIKeyPLIKBVJVPXXWAI-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.67
Rot. Bonds2

About 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole

6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole (PubChem CID 58209111) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole
PubChem CID58209111
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2nc(CS(C)(=O)=O)oc2c1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)9-5-6-10-11(7-9)17-12(14-10)8-18(4,15)16/h5-7H,8H2,1-4H3
InChIKeyPLIKBVJVPXXWAI-UHFFFAOYSA-N
XLogP2.67
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
CID 79999527
2-tert-butyl-6-(2-methylbutan-2-yl)-1,3-benzoxazole
CID 122642759
1-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-methylmethanamine
CID 43554598
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
CID 79998194
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
3-(6-fluoro-1,3-benzoxazol-2-yl)-2,2-dimethylpropanoic acid
CID 83870285
2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
CID 145140669
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol
CID 116866628

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole?
The IUPAC name of 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole (CID 58209111) is 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole?
The canonical SMILES for 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole is CC(C)(C)c1ccc2nc(CS(C)(=O)=O)oc2c1.
What is the InChIKey of 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole?
The InChIKey is PLIKBVJVPXXWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)9-5-6-10-11(7-9)17-12(14-10)8-18(4,15)16/h5-7H,8H2,1-4H3.
What are the key properties of 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole?
6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole has a molecular weight of 267.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(methylsulfonylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 58209111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).