AGN 194310 5mg

CAT: 0628-A16292-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A16292-5Size:5 mg

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

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CAS Number

229961-45-9

Chemical Information

Agn-194310

CAS Number	229961-45-9
PubChem CID	9867046
IUPAC Name	4-[2-[4-(4-ethylphenyl)-2,2-dimethylthiochromen-6-yl]ethynyl]benzoic acid
Molecular Formula	C28H24O2S
Molecular Weight	424.6
XLogP	6.9
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	31
Formal Charge	0
Complexity	737

SMILES

CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C

InChI

InChI=1S/C28H24O2S/c1-4-19-7-12-22(13-8-19)25-18-28(2,3)31-26-16-11-21(17-24(25)26)6-5-20-9-14-23(15-10-20)27(29)30/h7-18H,4H2,1-3H3,(H,29,30)

InChIKey

LHUPKWKWYWOMSK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 229961-45-9

CID: 9867046

Formula: C28H24O2S

MW: 424.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	424.6
XLogP3	6.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	424.14970118
Monoisotopic Mass	424.14970118
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	737
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