Name: Name:3-(Phenylthio)acrylic acid, mixture of cis and trans
Brand: Angene
SKU: AG003I9U
Rating: 90 (10 reviews)

3-(Phenylthio)acrylic acid, mixture of cis and trans

CAS No.:

63413-91-2

Catalog Number:

AG003I9U

Molecular Formula:

C9H8O2S

Molecular Weight:

180.2236

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Product Description

Catalog Number:

AG003I9U

Chemical Name:

3-(Phenylthio)acrylic acid, mixture of cis and trans

CAS Number:

63413-91-2

Molecular Formula:

C9H8O2S

Molecular Weight:

180.2236

MDL Number:

MFCD00075084

IUPAC Name:

(E)-3-phenylsulfanylprop-2-enoic acid

InChI:

InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

InChI Key:

QCLSYKCZWZYPIX-VOTSOKGWSA-N

SMILES:

OC(=O)/C=C\Sc1ccccc1

NSC Number:

122682

Properties

Complexity:

171

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

180.025g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

180.221g/mol

Monoisotopic Mass:

180.025g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

62.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101