2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine

C10H13NO3S — CID 80503022

IUPAC2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1CNc2cc(S(C)(=O)=O)ccc2O1
InChIInChI=1S/C10H13NO3S/c1-7-6-11-9-5-8(15(2,12)13)3-4-10(9)14-7/h3-5,7,11H,6H2,1-2H3
InChIKeyLXLZVCDMBOQQAV-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.28
Rot. Bonds1

About 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine

2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 80503022) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID80503022
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1CNc2cc(S(C)(=O)=O)ccc2O1
InChIInChI=1S/C10H13NO3S/c1-7-6-11-9-5-8(15(2,12)13)3-4-10(9)14-7/h3-5,7,11H,6H2,1-2H3
InChIKeyLXLZVCDMBOQQAV-UHFFFAOYSA-N
XLogP1.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine (CID 80503022) is 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine is CC1CNc2cc(S(C)(=O)=O)ccc2O1.
What is the InChIKey of 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is LXLZVCDMBOQQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7-6-11-9-5-8(15(2,12)13)3-4-10(9)14-7/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 227.28 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 80503022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).