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63413-91-2,MFCD00075084
Catalog No.:AA003I72
63413-91-2 | 3-(Phenylthio)acrylic acid
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  • Technical Information
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Technical Information
Catalog Number:
AA003I72
Chemical Name:
3-(Phenylthio)acrylic acid
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
Computed Properties
 
Complexity:
171  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
180.025g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
180.221g/mol
Monoisotopic Mass:
180.025g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  

Synonyms
 
63413-91-2 
3-(Phenylthio)acrylic acid 
HMS1737K20 
ZINC1492968 
AKOS001139143 
(E)-3-phenylsulfanylprop-2-enoic acid 
NSC-122682 
TX-016583 
(2E)-3-(Phenylsulfanyl)-2-propenoic acid # 
EN300-14626 
3-(Phenylthio)acrylic acid, mixture of cis and trans 
4ZD 
(2E)-3-(PHENYLSULFANYL)PROP-2-ENOIC ACID 
3- ACRYLICACID 
CID1547667 
706-01-4 
NSC122682 
3-(PHENYLSULFANYL)PROP-2-ENOIC ACID 
AC1LU5P8 
AC1Q71JL 
SCHEMBL600478 
QCLSYKCZWZYPIX-VOTSOKGWSA-N 
(2E)-3-(phenylthio)acrylic acid 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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