(5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide

C13H17NO4S — CID 123953785

IUPAC(5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide
SMILESCOC1NS(=O)(=O)/C(=C/c2ccccc2)C(C)(C)O1
InChIInChI=1S/C13H17NO4S/c1-13(2)11(9-10-7-5-4-6-8-10)19(15,16)14-12(17-3)18-13/h4-9,12,14H,1-3H3/b11-9+
InChIKeyXFTYMMUUCXSTPT-PKNBQFBNSA-N
MW283.35 g/mol
LogP1.69
Rot. Bonds2

About (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide

(5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide (PubChem CID 123953785) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide
PubChem CID123953785
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide
SMILESCOC1NS(=O)(=O)/C(=C/c2ccccc2)C(C)(C)O1
InChIInChI=1S/C13H17NO4S/c1-13(2)11(9-10-7-5-4-6-8-10)19(15,16)14-12(17-3)18-13/h4-9,12,14H,1-3H3/b11-9+
InChIKeyXFTYMMUUCXSTPT-PKNBQFBNSA-N
XLogP1.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide?
The IUPAC name of (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide (CID 123953785) is (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide.
What is the SMILES notation for (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide?
The canonical SMILES for (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide is COC1NS(=O)(=O)/C(=C/c2ccccc2)C(C)(C)O1.
What is the InChIKey of (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide?
The InChIKey is XFTYMMUUCXSTPT-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2)11(9-10-7-5-4-6-8-10)19(15,16)14-12(17-3)18-13/h4-9,12,14H,1-3H3/b11-9+.
What are the key properties of (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide?
(5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide has a molecular weight of 283.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-methoxy-6,6-dimethyl-1,4,3-oxathiazinane 4,4-dioxide is sourced from PubChem (CID 123953785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).