Bethoxazin

CAT: 0127-BUP06862-02Size: 25 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP06862-02Size:25 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

163269-30-5

Purity

=95%

Smiles

O=S1CCON=C1c1cc2ccccc2s1

Chemical Information

Bethoxazin

structure in first source

CAS Number	163269-30-5
PubChem CID	12040175
IUPAC Name	3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide
Molecular Formula	C11H9NO2S2
Molecular Weight	251.3
XLogP	2.4
Topological Polar Surface Area	86.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	332

SMILES

C1CS(=O)C(=NO1)C2=CC3=CC=CC=C3S2

InChI

InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2

InChIKey

NRAYWXLNSHEHQO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 163269-30-5

CID: 12040175

Formula: C11H9NO2S2

MW: 251.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	251.3
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	251.00747088
Monoisotopic Mass	251.00747088
Topological Polar Surface Area	86.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	332
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes