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100857-79-2 | 2-Butenal, 4-(methylthio)-3-phenyl-
CAS No: 100857-79-2 Catalog No: AG00031E MDL No:
Product Description
Catalog Number:
AG00031E
Chemical Name:
2-Butenal, 4-(methylthio)-3-phenyl-
CAS Number:
100857-79-2
Molecular Formula:
C11H12OS
Molecular Weight:
192.2774
IUPAC Name:
2-(methylsulfanylmethyl)-3-phenylprop-2-enal
InChI:
InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChI Key:
QJDHQEQDIWDMOT-UHFFFAOYSA-N
SMILES:
CSCC(=CC=O)c1ccccc1
FEMA Number:
3717
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.061g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.276g/mol
Monoisotopic Mass:
192.061g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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