AG00ILMW

539-86-6 | 2-Propene-1-sulfinothioic acid, S-2-propenyl ester

AG00ILMW

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CAS Number	539-86-6
Catalog Number	AG00ILMW(AGN-PC-0946A0)
Chemical Name	2-Propene-1-sulfinothioic acid, S-2-propenyl ester
EC Number	208-727-7
IUPAC Name	3-prop-2-enylsulfinylsulfanylprop-1-ene
InChI	InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
InChI Key	JDLKFOPOAOFWQN-UHFFFAOYSA-N
MDL Number	MFCD00468100
Molecular Formula	C6H10OS2
Molecular Weight	162.2730
NSC Number	707388
SMILES	C=CCSS(=O)CC=C
Synonyms	allicin, allimin, allylthiosulfinate, diallyl disulfide-oxide, Allicin, 539-86-6, Diallyl thiosulfinate, Diallyldisulfid-S-oxid, Thio-2-propene-1-sulfinic acid S-allyl ester, S-Allyl acrylo-1-sulphinothioate, Allylthiosulphinic acid allyl ester, DADSO, diallyl disulfide-oxide, S-allyl prop-2-ene-1-sulfinothioate, S-allyl 2-propene-1-sulfinothioate, C6H10OS2, CCRIS 9053, 2-Propene-1-sulfinothioic acid, S-2-propenyl ester, EINECS 208-727-7, BRN 1752823, 3-prop-2-enylsulfinylsulfanylprop-1-ene, CHEMBL359965, CHEBI:28411, 3-allylsulfinylsulfanylprop-1-ene, 2-Propene-1-sulfinic acid, thio-, S-allyl ester, 2-Propene-1-sulfinothioic acid S-2-propenyl ester, UNII-3C39BY17Y6, S-prop-2-en-1-yl prop-2-ene-1-sulfinothioate, Q-200609, 2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9CI), allimin, allylthiosulfinate, 3C39BY17Y6, Allimed, Alliosan, Garlic extract, Allisure Liquid, ALLTRIDE, AC1Q6YQJ, SCHEMBL2920, 4-04-00-00007 (Beilstein Handbook Reference), AC1L22G8, GTPL2419, 2-Propene-1-sulfinothioic Acid S-2-Propen-1-yl Ester, DTXSID6043707, CTK1G9488, JDLKFOPOAOFWQN-UHFFFAOYSA-N, 3-allylsulfinylsulfanyl-prop-1-ene, BCP08391, HY-N0315, BDBM50240948, FCH834824, MFCD00468100, NSC707388, 4,5-Dithia-1,7-octadiene 4-oxide, AKOS006282482, DB11780, NSC-707388, RP18058, 3-(prop-2-enylsulfinylthio)-1-propene, AN-45729, P489, LS-123525, FT-0082869, FT-0621982, C07600, M-2984, S-2-Propenyl 2-propene-1-sulfinothioate, 9CI, 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene, 539A866, A829889, I09-1196, UNII-3C39BY17Y6 component JDLKFOPOAOFWQN-SECBINFHSA-N, UNII-3C39BY17Y6 component JDLKFOPOAOFWQN-VIFPVBQESA-N, alfacalcidol, allitridi, D0X9YD, C6-H10-O-S2, CID65036, ACN-035340, C006452, Allicin, 98%, from Allium sativum L. - 20MG 20mg,

Complexity	120
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	162.017g/mol
Formal Charge	0
Heavy Atom Count	9
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	162.265g/mol
Monoisotopic Mass	162.017g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	61.6A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	1.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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