AG004BDL

88579-23-1 | 1-(4,4-Dimethyl-thiochroman-6-yl)-ethanone

AG004BDL

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CAS Number	88579-23-1
Catalog Number	AG004BDL(AGN-PC-00EJWX)
Chemical Name	1-(4,4-Dimethyl-thiochroman-6-yl)-ethanone
IUPAC Name	1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethanone
InChI	InChI=1S/C13H16OS/c1-9(14)10-4-5-12-11(8-10)13(2,3)6-7-15-12/h4-5,8H,6-7H2,1-3H3
InChI Key	DHIVJYNSSSHXRG-UHFFFAOYSA-N
MDL Number	MFCD09833012
Molecular Formula	C13H16OS
Molecular Weight	220.3305
SMILES	CC(C1=CC(C(C)(C)CCS2)=C2C=C1)=O
Synonyms	1-(4,4-dimethylthiochroman-6-yl)ethanone, 88579-23-1, 6-Acetyl-4,4-dimethylthiochroman, 6-Acetyl-4,4-dimethylthio-chroman, 4,4-dimethyl-6-acetylthiochroman, 6-acetyl-4,4-dimethyl-3,4-dihydro-2h-1-benzothiopyran, Ethanone, 1-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)-, Ethanone,1-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)-, benzothiopyran-6-yl)-, PubChem16385, ACMC-20a1uq, C13H16OS, SCHEMBL3456673, SCHEMBL4542945, 4,4Dimethyl-6-acetylthiochroman, CTK5G0813, DTXSID30470934, 4,4 Dimethyl-6-acetylthiochroman, 4.4-Dimethyl-6-acetylthiochroman, DHIVJYNSSSHXRG-UHFFFAOYSA-N, 4,4-dimethyl-6-acetyl-thiochroman, CS-M1893, KS-00001FF7, 4407AC, ANW-53328, MFCD09833012, ZINC22008651, AKOS015841080, RL05535, RL05536, RP27272, AJ-80379, AK-93584, AN-35311, CS-13031, AX8230967, TC-010566, AM20041326, FT-0652977, ST24021063, 579D231, acetaldehyde compound with 2h-thiochromene (1:1), Ethanone, 1-(3,4-dihydro-4,4-dimethyl-2H-1-, I09-1314, J-518193, 1-(4,4-DIMETHYL-THIOCHROMAN-6-YL)-ETHANONE, I14-14711, 1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethanone, 3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl methyl ketone, ACN-S005347, CID11708355, A11689,

Complexity	259
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	220.092g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	220.33g/mol
Monoisotopic Mass	220.092g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	42.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number