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87321-45-7 | N-ACETYL-S-(N-ALLYLTHIOCARBAMOYL)CYSTEINE
CAS No: 87321-45-7 Catalog No: AG004LEM MDL No:
Product Description
Catalog Number:
AG004LEM
Chemical Name:
N-ACETYL-S-(N-ALLYLTHIOCARBAMOYL)CYSTEINE
CAS Number:
87321-45-7
Molecular Formula:
C9H14N2O3S2
Molecular Weight:
262.3491
IUPAC Name:
(2R)-2-acetamido-3-(prop-2-enylcarbamothioylsulfanyl)propanoic acid
InChI:
InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1
InChI Key:
DJFUZUUKZXAXBZ-ZETCQYMHSA-N
SMILES:
CC(=O)N[C@H](C(=O)O)CSC(=S)NCC=C
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
262.045g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
262.342g/mol
Monoisotopic Mass:
262.045g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| The principal urinary metabolite of allyl isothiocyanate, N-acetyl-S-(N-allylthiocarbamoyl)cysteine, inhibits the growth and muscle invasion of bladder cancer. | Carcinogenesis 20120201 |
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