AG000XSJ

128094-82-6 | 2H-Thiopyran-4-carboxylic acid, tetrahydro-, methyl ester

AG000XSJ

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CAS Number	128094-82-6
Catalog Number	AG000XSJ(AGN-PC-03XPVM)
Chemical Name	2H-Thiopyran-4-carboxylic acid, tetrahydro-, methyl ester
IUPAC Name	methyl thiane-4-carboxylate
InChI	InChI=1S/C7H12O2S/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3
InChI Key	OCBOIQWPCVXVKT-UHFFFAOYSA-N
MDL Number	MFCD09879923
Molecular Formula	C7H12O2S
Molecular Weight	160.2340
SMILES	O=C(C1CCSCC1)OC
Synonyms	128094-82-6, methyl thiane-4-carboxylate, Methyl tetrahydro-2H-thiopyran-4-carboxylate, methyl tetrahydrothiopyran-4-carboxylate, 2H-THIOPYRAN-4-CARBOXYLIC ACID, TETRAHYDRO-, METHYL ESTER, MFCD09879923, SCHEMBL28711, C7H12O2S, CTK4B5858, DTXSID70629328, OCBOIQWPCVXVKT-UHFFFAOYSA-N, SBB087461, ZINC12370685, AKOS006282356, PB17687, RP02149, KS-0000042P, AS-40144, DB-062627, CS-0048885, FT-0769379, Methyl tetrahydrothiopyran-4-carboxylate,97%, Y7361, C-0315, tetrahydro-thiopyran-4-carboxylic acid methyl ester, W-205292, METHYL TETRAHYDROTHIOPYRAN-4-CARBOXYLATE, 97%, methyl tetrahydro-2H-thiopyran-4-carboxylate, 95% - 1G 1g, 2H-Thiopyran-4-carboxylic acid, tetrahydro-, methyl ester (9CI),

Complexity	119
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	160.056g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	160.231g/mol
Monoisotopic Mass	160.056g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	51.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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