AG003I9F

505-79-3 | 3-(Methylthio)propyl isothiocyanate

AG003I9F

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CAS Number	505-79-3
Catalog Number	AG003I9F(AGN-PC-0JL4YO)
Chemical Name	3-(Methylthio)propyl isothiocyanate
EC Number	208-020-3
FEMA Number	3312
IUPAC Name	1-isothiocyanato-3-methylsulfanylpropane
InChI	InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChI Key	LDKSCZJUIURGMW-UHFFFAOYSA-N
MDL Number	MFCD00209521
Molecular Formula	C5H9NS2
Molecular Weight	147.2617
SMILES	CSCCCN=C=S
UNII	YTT13BN94Z
Synonyms	iberverin, 3-(Methylthio)propyl isothiocyanate, 505-79-3, 3-Methylthiopropyl isothiocyanate, Iberverin, Ibervirin, PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-, UNII-YTT13BN94Z, 3-Methylmercaptopropyl isothiocyanate, Isothiocyanic acid, 3-(methylthio)propyl ester, 1-Isothiocyanato-3-(methylthio)propane, FEMA No. 3312, 3-(methylthio)propylisothiocyanate, EINECS 208-020-3, MFCD00209521, YTT13BN94Z, 1-Isothiocyanato-3-(methylsulfanyl)propane, CHEMBL3186484, 1-isothiocyanato-3-methylsulfanylpropane, 1-isothiocyanato-3-methylsulfanyl-propane, Propane,1-isothiocyanato-3-(methylthio)-, radish isothiocyanate, ACMC-209knx, AC1L1WY7, DSSTox_CID_27132, DSSTox_RID_82139, DSSTox_GSID_47132, SCHEMBL668271, 3-methylthiopropanisothiocyanate, DTXSID3047132, CTK4J2815, FEMA 3312, LDKSCZJUIURGMW-UHFFFAOYSA-N, 3-Methyl thiopropyl isothiocyanate, ZINC1850039, Tox21_302609, 3-(methylthio) propyl isothiocyanate, ANW-31051, BDBM50104731, SBB066566, AKOS000120740, 3-(Methylmercapto)propyl isothiocyanate, LS-2964, VZ35159, (3-isothiocyanatopropyl)(methyl)sulfane, TRA-0184764, 1-Isothiocyanato-3-(methylthio)-Propane, NCGC00256650-01, AN-45414, BP-12929, CAS-505-79-3, CJ-30437, U302, TC-119796, FT-0616194, M2027, 1-Isothiocyanato-3-(methylsulfanyl)propane #, Isothiocyanic Acid 3-(Methylthio)propyl Ester, 3-(Methylthio)propyl isothiocyanate, >=98%, FG, A828183, I09-1142, W-105949, 3-Methylthiopropyl, 1,4-Diazacycloheptane, Perhydro-1,4-diazepine, Hexahydro-1,4-diazepine, C5H9NS2, 3- PROPYLISOTHIOCYANATE, C5-H9-N-S2, CID62351, 3-(Methylthio)propyl isothiocyanate, 98% - 25G 25g,

Complexity	86.4
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	147.018g/mol
Formal Charge	0
Heavy Atom Count	8
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	147.254g/mol
Monoisotopic Mass	147.018g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	69.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H302+H332-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P233-P405-P501
UN Code	UN 3334

Certificate of Analysis

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