2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine

C12H14OS — CID 89261105

IUPAC2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine
SMILESC=CC1OC2=CCCC=C2SC1C=C
InChIInChI=1S/C12H14OS/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h3-4,7-9,11H,1-2,5-6H2
InChIKeyXTBASEROXWQDEL-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.42
Rot. Bonds2

About 2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine

2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine (PubChem CID 89261105) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine.

Molecular Properties

Compound Name2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine
PubChem CID89261105
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine
SMILESC=CC1OC2=CCCC=C2SC1C=C
InChIInChI=1S/C12H14OS/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h3-4,7-9,11H,1-2,5-6H2
InChIKeyXTBASEROXWQDEL-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
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)-2,3,6,7-tetrahydro-1,4-benzoxathiine?
The IUPAC name of 2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine (CID 89261105) is 2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine.
What is the SMILES notation for 2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine?
The canonical SMILES for 2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine is C=CC1OC2=CCCC=C2SC1C=C.
What is the InChIKey of 2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine?
The InChIKey is XTBASEROXWQDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h3-4,7-9,11H,1-2,5-6H2.
What are the key properties of 2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine?
2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine has a molecular weight of 206.31 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(ethenyl)-2,3,6,7-tetrahydro-1,4-benzoxathiine is sourced from PubChem (CID 89261105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).