3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide

C10H10O4S — CID 176765807

IUPAC3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide
SMILESC=CC1(C)Oc2ccccc2S(=O)(=O)O1
InChIInChI=1S/C10H10O4S/c1-3-10(2)13-8-6-4-5-7-9(8)15(11,12)14-10/h3-7H,1H2,2H3
InChIKeyRCEKIHHHBSDJBZ-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.69
Rot. Bonds1

About 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide

3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide (PubChem CID 176765807) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide.

Molecular Properties

Compound Name3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide
PubChem CID176765807
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide
SMILESC=CC1(C)Oc2ccccc2S(=O)(=O)O1
InChIInChI=1S/C10H10O4S/c1-3-10(2)13-8-6-4-5-7-9(8)15(11,12)14-10/h3-7H,1H2,2H3
InChIKeyRCEKIHHHBSDJBZ-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide
CID 176765853
2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide
CID 162451918
spiro[2H-4,1λ6,2-benzoxathiazine-3,1'-cyclopropane] 1,1-dioxide
CID 175366250
2,1lambda6,3lambda6-benzoxadithiole 1,1,3,3-tetraoxide
CID 613180
2,3-bis(ethenyl)-1,4-benzodioxine;ethane
CID 144875800
1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene
CID 15106683
3-(3-ethenyl-2H-1,4-benzodioxin-3-yl)pentane-2,4-dione
CID 86217763
ethane;methane;2-methylidene-1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide
CID 160601575
2,2'-spirobi[1,3-benzodioxole]
CID 10977219
2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
CID 78110544
[1,4]benzoxathiino[3,2-b]phenoxathiine 12,12,14,14-tetraoxide
CID 146334062
9-ethenylxanthen-9-ol
CID 19261468

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide?
The IUPAC name of 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide (CID 176765807) is 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide.
What is the SMILES notation for 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide?
The canonical SMILES for 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide is C=CC1(C)Oc2ccccc2S(=O)(=O)O1.
What is the InChIKey of 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide?
The InChIKey is RCEKIHHHBSDJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-3-10(2)13-8-6-4-5-7-9(8)15(11,12)14-10/h3-7H,1H2,2H3.
What are the key properties of 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide?
3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide has a molecular weight of 226.25 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide is sourced from PubChem (CID 176765807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).