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29107-30-0 | 4H-1-Benzothiopyran-4-one, 2,3-dihydro-3,3-bis(hydroxymethyl)-
CAS No: 29107-30-0 Catalog No: AG002XCI MDL No:MFCD00139867
Product Description
Catalog Number:
AG002XCI
Chemical Name:
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3,3-bis(hydroxymethyl)-
CAS Number:
29107-30-0
Molecular Formula:
C11H12O3S
Molecular Weight:
224.2762
MDL Number:
MFCD00139867
IUPAC Name:
3,3-bis(hydroxymethyl)-2H-thiochromen-4-one
InChI:
InChI=1S/C11H12O3S/c12-5-11(6-13)7-15-9-4-2-1-3-8(9)10(11)14/h1-4,12-13H,5-7H2
InChI Key:
QDCSRSPNQICTRP-UHFFFAOYSA-N
SMILES:
OCC1(CO)CSc2c(C1=O)cccc2
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.051g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
224.274g/mol
Monoisotopic Mass:
224.051g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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