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16895-58-2 | 2H-1-Benzothiopyran-3(4H)-one
CAS No: 16895-58-2 Catalog No: AG001YE8 MDL No:MFCD08437618
Product Description
Catalog Number:
AG001YE8
Chemical Name:
2H-1-Benzothiopyran-3(4H)-one
CAS Number:
16895-58-2
Molecular Formula:
C9H8OS
Molecular Weight:
164.2242
MDL Number:
MFCD08437618
IUPAC Name:
4H-thiochromen-3-one
InChI:
InChI=1S/C9H8OS/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-4H,5-6H2
InChI Key:
KLYMTKVJYHTFIA-UHFFFAOYSA-N
SMILES:
O=C1CSc2c(C1)cccc2
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.03g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
164.222g/mol
Monoisotopic Mass:
164.03g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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