3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine

C13H15NO3S2 — CID 151686080

IUPAC3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine
SMILESCC1(C)CN(S(C)(=O)=O)c2cc3ccsc3cc2O1
InChIInChI=1S/C13H15NO3S2/c1-13(2)8-14(19(3,15)16)10-6-9-4-5-18-12(9)7-11(10)17-13/h4-7H,8H2,1-3H3
InChIKeyRBOMEBXUJUQUKD-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.84
Rot. Bonds1

About 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine

3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine (PubChem CID 151686080) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine.

Molecular Properties

Compound Name3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine
PubChem CID151686080
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine
SMILESCC1(C)CN(S(C)(=O)=O)c2cc3ccsc3cc2O1
InChIInChI=1S/C13H15NO3S2/c1-13(2)8-14(19(3,15)16)10-6-9-4-5-18-12(9)7-11(10)17-13/h4-7H,8H2,1-3H3
InChIKeyRBOMEBXUJUQUKD-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine?
The IUPAC name of 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine (CID 151686080) is 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine.
What is the SMILES notation for 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine?
The canonical SMILES for 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine is CC1(C)CN(S(C)(=O)=O)c2cc3ccsc3cc2O1.
What is the InChIKey of 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine?
The InChIKey is RBOMEBXUJUQUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-13(2)8-14(19(3,15)16)10-6-9-4-5-18-12(9)7-11(10)17-13/h4-7H,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine?
3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine has a molecular weight of 297.40 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-methylsulfonyl-2H-thieno[3,2-g][1,4]benzoxazine is sourced from PubChem (CID 151686080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).