CAS 13669-05-1 | 1,4-Butanedione, 1,4-di-2-thienyl- | CAS Number 13669-05-1

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13669-05-1 | 1,4-Butanedione, 1,4-di-2-thienyl-

CAS No: 13669-05-1 Catalog No: AG001289 MDL No:MFCD00208362

Product Description

Catalog Number:

AG001289

Chemical Name:

1,4-Butanedione, 1,4-di-2-thienyl-

CAS Number:

13669-05-1

Molecular Formula:

C12H10O2S2

Molecular Weight:

250.3366

MDL Number:

MFCD00208362

IUPAC Name:

1,4-dithiophen-2-ylbutane-1,4-dione

InChI:

InChI=1S/C12H10O2S2/c13-9(11-3-1-7-15-11)5-6-10(14)12-4-2-8-16-12/h1-4,7-8H,5-6H2

InChI Key:

QJGKCQWQNOPAMG-UHFFFAOYSA-N

SMILES:

O=C(c1cccs1)CCC(=O)c1cccs1

NSC Number:

671955

Properties

Complexity:

250

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

250.012g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

250.33g/mol

Monoisotopic Mass:

250.012g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

90.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.9

Literature

Title	Journal
1,4-Bis(thio-phen-2-yl)butane-1,4-dione.	Acta crystallographica. Section E, Structure reports online 20120301
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501