3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one

C14H15NO3S — CID 10683938

IUPAC3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one
SMILESC=CC1(C)CC2(OO1)Sc1ccccc1N(C)C2=O
InChIInChI=1S/C14H15NO3S/c1-4-13(2)9-14(18-17-13)12(16)15(3)10-7-5-6-8-11(10)19-14/h4-8H,1,9H2,2-3H3
InChIKeyYMPQUQDBVGJIQY-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.75
Rot. Bonds1

About 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one

3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one (PubChem CID 10683938) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one.

Molecular Properties

Compound Name3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one
PubChem CID10683938
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one
SMILESC=CC1(C)CC2(OO1)Sc1ccccc1N(C)C2=O
InChIInChI=1S/C14H15NO3S/c1-4-13(2)9-14(18-17-13)12(16)15(3)10-7-5-6-8-11(10)19-14/h4-8H,1,9H2,2-3H3
InChIKeyYMPQUQDBVGJIQY-UHFFFAOYSA-N
XLogP2.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one?
The IUPAC name of 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one (CID 10683938) is 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one.
What is the SMILES notation for 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one?
The canonical SMILES for 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one is C=CC1(C)CC2(OO1)Sc1ccccc1N(C)C2=O.
What is the InChIKey of 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one?
The InChIKey is YMPQUQDBVGJIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-4-13(2)9-14(18-17-13)12(16)15(3)10-7-5-6-8-11(10)19-14/h4-8H,1,9H2,2-3H3.
What are the key properties of 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one?
3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one has a molecular weight of 277.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-ethenyl-3',4-dimethylspiro[1,4-benzothiazine-2,5'-dioxolane]-3-one is sourced from PubChem (CID 10683938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).