CAS 36874-53-0 | 2-Propanone,1-(2-benzothiazolyl)-(9CI) | CAS Number 36874-53-0

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36874-53-0 | 2-Propanone,1-(2-benzothiazolyl)-(9CI)

CAS No: 36874-53-0 Catalog No: AG00D2UZ MDL No:MFCD18811183

Product Description

Catalog Number:

AG00D2UZ

Chemical Name:

2-Propanone,1-(2-benzothiazolyl)-(9CI)

CAS Number:

36874-53-0

Molecular Formula:

C10H9NOS

Molecular Weight:

191.2496

MDL Number:

MFCD18811183

IUPAC Name:

1-(1,3-benzothiazol-2-yl)propan-2-one

InChI:

InChI=1S/C10H9NOS/c1-7(12)6-10-11-8-4-2-3-5-9(8)13-10/h2-5H,6H2,1H3

InChI Key:

QFILRFCCYHXDNW-UHFFFAOYSA-N

SMILES:

CC(=O)Cc1nc2c(s1)cccc2

NSC Number:

267240

Properties

Complexity:

207

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

191.04g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

191.248g/mol

Monoisotopic Mass:

191.04g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

58.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3

Literature

Title	Journal
3-(Benzothia-zol-2-yl)-3-(prop-2-yn-yl)hex-5-yn-2-one.	Acta crystallographica. Section E, Structure reports online 20100401
Dimethyl 3-acetyl-3-(1,3-benzothia-zol-2-yl)penta-nedioate.	Acta crystallographica. Section E, Structure reports online 20081201