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Home Other Building Blocks 4-Cyano-4-(thiobenzoylthio)pentanoic acid

4-Cyano-4-(thiobenzoylthio)pentanoic acid

CAS No.:
201611-92-9
Catalog Number:
AG002DJT
Molecular Formula:
C13H13NO2S2
Molecular Weight:
279.3778
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
250mg
98%
1 week
United States
$62
- +
1g
98%
1 week
United States
$145
- +
Product Description
Catalog Number:
AG002DJT
Chemical Name:
4-Cyano-4-(thiobenzoylthio)pentanoic acid
CAS Number:
201611-92-9
Molecular Formula:
C13H13NO2S2
Molecular Weight:
279.3778
MDL Number:
MFCD10698690
IUPAC Name:
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid
InChI:
InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChI Key:
YNKQCPNHMVAWHN-UHFFFAOYSA-N
SMILES:
N#CC(SC(=S)c1ccccc1)(CCC(=O)O)C
Properties
Complexity:
368  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.039g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
279.372g/mol
Monoisotopic Mass:
279.039g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
Substituted hippurates and hippurate analogs as substrates and inhibitors of peptidylglycine alpha-hydroxylating monooxygenase (PHM). Bioorganic & medicinal chemistry 20081201
Properties