AG001LPV

14944-00-4 | 2,3,4,5-Tetrahydro-1,4-benzothiazepin-5-one

AG001LPV

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CAS Number	14944-00-4
Catalog Number	AG001LPV(AGN-PC-0LOT17)
Chemical Name	2,3,4,5-Tetrahydro-1,4-benzothiazepin-5-one
IUPAC Name	3,4-dihydro-2H-1,4-benzothiazepin-5-one
InChI	InChI=1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
InChI Key	FSBGEQZKWJSKIW-UHFFFAOYSA-N
MDL Number	MFCD00030761
Molecular Formula	C9H9NOS
Molecular Weight	179.2389
SMILES	O=C1NCCSC2=CC=CC=C12
Synonyms	14944-00-4, 3,4-dihydro-1,4-benzothiazepin-5(2h)-one, 3,4-Dihydrobenzo[f][1,4]thiazepin-5(2H)-one, 2,3,4,5-TETRAHYDRO-1,4-BENZOTHIAZEPIN-5-ONE, 2,3-Dihydro-1,4-benzothiazepin-5(4H)-one, 1,4-Benzothiazepin-5(2H)-one, 3,4-dihydro-, 3,4-dihydro-2H-1,4-benzothiazepin-5-one, AC1NQQLD, SCHEMBL5850195, CTK0E8717, DTXSID40411510, FSBGEQZKWJSKIW-UHFFFAOYSA-N, dihydro-1,4-benzothiazepin-5-one, ZINC397631, MFCD00030761, RW2678, AKOS022173508, ACN-028972, MCULE-5378037418, QC-8963, AJ-21670, AS-41725, AB0080803, W-3976, 3,4-Dihydro-1-benzo-1,4-thiazepin-5(2H)-one, CID5227098, 6-thia-3-azabicyclo[5.4.0]undeca-7,9,11-trien-2-one,

Complexity	183
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.04g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	179.237g/mol
Monoisotopic Mass	179.04g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

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