2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine

C12H17NO3S — CID 70837538

IUPAC2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C)(C)O2
InChIInChI=1S/C12H17NO3S/c1-9-5-6-11-10(7-9)13(17(4,14)15)8-12(2,3)16-11/h5-7H,8H2,1-4H3
InChIKeyVGWZUDXEMGLXSI-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.93
Rot. Bonds1

About 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine

2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine (PubChem CID 70837538) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine.

Molecular Properties

Compound Name2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine
PubChem CID70837538
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C)(C)O2
InChIInChI=1S/C12H17NO3S/c1-9-5-6-11-10(7-9)13(17(4,14)15)8-12(2,3)16-11/h5-7H,8H2,1-4H3
InChIKeyVGWZUDXEMGLXSI-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine?
The IUPAC name of 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine (CID 70837538) is 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine.
What is the SMILES notation for 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine?
The canonical SMILES for 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C)(C)O2.
What is the InChIKey of 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine?
The InChIKey is VGWZUDXEMGLXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9-5-6-11-10(7-9)13(17(4,14)15)8-12(2,3)16-11/h5-7H,8H2,1-4H3.
What are the key properties of 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine?
2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine has a molecular weight of 255.34 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-4-methylsulfonyl-3H-1,4-benzoxazine is sourced from PubChem (CID 70837538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).