AG002V04

2896-98-2 | 1,4-Thiazepin-5(2H)-one, tetrahydro-

AG002V04

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CAS Number	2896-98-2
Catalog Number	AG002V04(AGN-PC-0JP8RG)
Chemical Name	1,4-Thiazepin-5(2H)-one, tetrahydro-
IUPAC Name	1,4-thiazepan-5-one
InChI	InChI=1S/C5H9NOS/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
InChI Key	YBUWZZKYXPWDGO-UHFFFAOYSA-N
MDL Number	MFCD11111966
Molecular Formula	C5H9NOS
Molecular Weight	131.1961
NSC Number	144313
SMILES	O=C1NCCSCC1
Synonyms	1,4-thiazepan-5-one, 2896-98-2, Tetrahydro-1,4-thiazepan-5-one, 1,4-Thiazepin-5(2H)-one,tetrahydro-, 1,4-Thiazepin-5(2H)-one, tetrahydro-, NSC144313, AC1L64ZU, AC1Q6GZ1, SCHEMBL4240098, hexahydro-1,4-thiazepin-5-one, CTK4G2501, DTXSID40301568, YBUWZZKYXPWDGO-UHFFFAOYSA-N, ALBB-022853, KS-00000T7T, ZINC1727899, MFCD11111966, AKOS006306167, DS-9195, NSC-144313, RP08550, AK176776, CS-0045647, FT-0686113, Tetrahydro-1,4-thiazepan-5-one, AldrichCPR, Y-6654, J-524853, F2147-1376, Z2146654355, KST-1B2755, AR-1B7973, CID286337, 2917-60-4,

Complexity	94.4
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	131.04g/mol
Formal Charge	0
Heavy Atom Count	8
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	131.193g/mol
Monoisotopic Mass	131.04g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 2810

Certificate of Analysis

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