3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine

C11H7NOS2 — CID 69114948

IUPAC3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine
SMILESC1=CSC(c2cc3ccccc3s2)=NO1
InChIInChI=1S/C11H7NOS2/c1-2-4-9-8(3-1)7-10(15-9)11-12-13-5-6-14-11/h1-7H
InChIKeyVQIDCYSIXDVRGL-UHFFFAOYSA-N
MW233.32 g/mol
LogP3.80
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine

3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine (PubChem CID 69114948) has the molecular formula C11H7NOS2 and a molecular weight of 233.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine
PubChem CID69114948
Molecular FormulaC11H7NOS2
Molecular Weight233.32 g/mol
Exact Mass233.00
IUPAC Name3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine
SMILESC1=CSC(c2cc3ccccc3s2)=NO1
InChIInChI=1S/C11H7NOS2/c1-2-4-9-8(3-1)7-10(15-9)11-12-13-5-6-14-11/h1-7H
InChIKeyVQIDCYSIXDVRGL-UHFFFAOYSA-N
XLogP3.80
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine (CID 69114948) is 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine is C1=CSC(c2cc3ccccc3s2)=NO1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine?
The InChIKey is VQIDCYSIXDVRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NOS2/c1-2-4-9-8(3-1)7-10(15-9)11-12-13-5-6-14-11/h1-7H.
What are the key properties of 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine?
3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine has a molecular weight of 233.32 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine is sourced from PubChem (CID 69114948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).