2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine

C12H13NS — CID 143790413

IUPAC2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESC=CC1Nc2ccccc2SC1C=C
InChIInChI=1S/C12H13NS/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h3-9,11,13H,1-2H2
InChIKeyBVJXGBGUZRUGPS-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.31
Rot. Bonds2

About 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine

2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 143790413) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID143790413
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESC=CC1Nc2ccccc2SC1C=C
InChIInChI=1S/C12H13NS/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h3-9,11,13H,1-2H2
InChIKeyBVJXGBGUZRUGPS-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine (CID 143790413) is 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine is C=CC1Nc2ccccc2SC1C=C.
What is the InChIKey of 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is BVJXGBGUZRUGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h3-9,11,13H,1-2H2.
What are the key properties of 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine?
2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 203.31 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 143790413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).