1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-thiophen-2-ylethenyl)benzoic acid

2.1.2 InChI

InChI=1S/C13H10O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-9H,(H,14,15)

2.1.3 InChI Key

ISSJZCAENPGUEW-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (none)

2.2.2 Depositor-Supplied Synonyms

1. 1966-89-8

2. Benzoic Acid,2-[2-(2-thienyl)ethenyl]-

3. Cds1_000945

4. Maybridge1_005697

5. Divk1c_001985

6. Schembl27752891

7. Dtxsid70353378

8. 2-[2-(thienyl)vinyl]benzoic Acid

9. 2-[2-(thiophen-2-yl)ethenyl]benzoic Acid

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀O₂S
Molecular Weight	230.28 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	65.5
Heavy Atom Count	16
Formal Charge	0
Complexity	275
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

CAS 1966-89-8