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88073-83-0 | 3-Buten-2-one, 4-(pentylthio)-
CAS No: 88073-83-0 Catalog No: AG004KJW MDL No:
Product Description
Catalog Number:
AG004KJW
Chemical Name:
3-Buten-2-one, 4-(pentylthio)-
CAS Number:
88073-83-0
Molecular Formula:
C9H16OS
Molecular Weight:
172.2877
IUPAC Name:
4-pentylsulfanylbut-3-en-2-one
InChI:
InChI=1S/C9H16OS/c1-3-4-5-7-11-8-6-9(2)10/h6,8H,3-5,7H2,1-2H3
InChI Key:
XEOCPHAMQCHHTD-UHFFFAOYSA-N
SMILES:
CCCCCSC=CC(=O)C
Properties
Complexity:
130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.092g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.286g/mol
Monoisotopic Mass:
172.092g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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