P22074

CAT: 0127-BUP14526-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP14526-02Size:10 mg

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

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CAS Number

90680-28-7

Synonyms

P-22074

Purity

=98%

Smiles

S(C1=C(N(=O)=O)C=C(C(C)=O)S1)C2=CC=CC=C2

Chemical Information

1-(5-Phenylsulfanyl-4-nitro-2-thienyl)ethanone

CAS Number	90680-28-7
PubChem CID	71453283
IUPAC Name	1-(4-nitro-5-phenylsulfanylthiophen-2-yl)ethanone
Molecular Formula	C12H9NO3S2
Molecular Weight	279.3
XLogP	3.9
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	326

SMILES

CC(=O)C1=CC(=C(S1)SC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H9NO3S2/c1-8(14)11-7-10(13(15)16)12(18-11)17-9-5-3-2-4-6-9/h2-7H,1H3

InChIKey

WZNUDHSRSDPPHZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 90680-28-7

CID: 71453283

Formula: C12H9NO3S2

MW: 279.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	279.3
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	279.00238550
Monoisotopic Mass	279.00238550
Topological Polar Surface Area	116 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	326
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19196832-01	P22074