HMAO-B-IN-4

CAT: 0127-BUP13513-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13513-01Size:5 mg

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

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CAS Number

1666119-75-0

Purity

=98%

Smiles

O=C(\C=C\c1ccc(OCc2ccccc2)cc1)c1cccs1

Chemical Information

hMAO-B-IN-4

CAS Number	1666119-75-0
PubChem CID	5344692
IUPAC Name	(E)-3-(4-phenylmethoxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
Molecular Formula	C20H16O2S
Molecular Weight	320.4
XLogP	5.2
Topological Polar Surface Area	54.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	392

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C/C(=O)C3=CC=CS3

InChI

InChI=1S/C20H16O2S/c21-19(20-7-4-14-23-20)13-10-16-8-11-18(12-9-16)22-15-17-5-2-1-3-6-17/h1-14H,15H2/b13-10+

InChIKey

MKSMRBDQELHEBO-JLHYYAGUSA-N

Chemical Structure

2D Structure

CAS: 1666119-75-0

CID: 5344692

Formula: C20H16O2S

MW: 320.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	320.4
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	320.08710092
Monoisotopic Mass	320.08710092
Topological Polar Surface Area	54.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	392
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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