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

C9H11NO3S — CID 71756188

IUPAC6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCS(=O)(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C9H11NO3S/c1-14(11,12)7-2-3-9-8(6-7)10-4-5-13-9/h2-3,6,10H,4-5H2,1H3
InChIKeyQHVACRHIDUXKNT-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.89
Rot. Bonds1

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

6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 71756188) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID71756188
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCS(=O)(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C9H11NO3S/c1-14(11,12)7-2-3-9-8(6-7)10-4-5-13-9/h2-3,6,10H,4-5H2,1H3
InChIKeyQHVACRHIDUXKNT-UHFFFAOYSA-N
XLogP0.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine (CID 71756188) is 6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine is CS(=O)(=O)c1ccc2c(c1)NCCO2.
What is the InChIKey of 6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is QHVACRHIDUXKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-14(11,12)7-2-3-9-8(6-7)10-4-5-13-9/h2-3,6,10H,4-5H2,1H3.
What are the key properties of 6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 213.26 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 71756188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).