AG00377H

4478-93-7 | 1-Isothiocyanato-4-(methylsulfinyl)butane

AG00377H

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CAS Number	4478-93-7
Catalog Number	AG00377H(AGN-PC-00850Y)
Chemical Name	1-Isothiocyanato-4-(methylsulfinyl)butane
IUPAC Name	1-isothiocyanato-4-methylsulfinylbutane
InChI	InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
InChI Key	SUVMJBTUFCVSAD-UHFFFAOYSA-N
MDL Number	MFCD00198068
Molecular Formula	C6H11NOS2
Molecular Weight	177.2876
NSC Number	749790
SMILES	N(=C=S)CCCCS(=O)C
Synonyms	1-isothiocyanato-4-methylsulphinylbutane, 4-methylsulphinylbutyl glucosinolate, methylsulfoxybutylisothiocyanate, sulforafan, sulforaphane, sulforaphane, (R)-, sulphoraphane, sulforaphane, 4478-93-7, DL-Sulforaphane, Sulforafan, 1-Isothiocyanato-4-(methylsulfinyl)butane, L-Sulforaphane, D,L-Sulforaphane, Sulforaphane (unspecified), R,S-Sulforaphane, C6H11NOS2, 1-isothiocyanato-4-methylsulfinylbutane, Sulforaphane Racemate, CCRIS 7221, CHEBI:47807, 1-Isothiocyanato-4-(methylsulfinyl)-butane, Butane, 1-isothiocyanato-4-(methylsulfinyl)-, SUVMJBTUFCVSAD-UHFFFAOYSA-N, 4-(Methylsulfinyl)Butyl Isothiocyanate, 1-Isothiocyanato-4-methylsulfinyl)butane, Butane,1-isothiocyanato-4-(methylsulfinyl)-, Q-100160, Sulphoraphane, SFN, Sulforaphane Extract, Broccoli sprout extracts, UNII-7J94TPZ10L, Butane, 1-isothiocyanato-4-((S)-methylsulfinyl)-, Butane, 1-isothiocyanato-4-[(S)-methylsulfinyl]-, 7J94TPZ10L, Sulforaphan, Sulforathane, methylsulfoxybutylisothiocyanate, 4-methylsulphinylbutyl glucosinolate, (-)1-Isothiocyanato-4R-methylsulfinyl)butane, Sulforaphane, (S)-, Butane,1-isothiocyanato-4-[(R)-methylsulfinyl]-, AC1Q7EXG, AC1L1K5N, CHEMBL48802, SCHEMBL105202, GTPL6569, DTXSID8036732, CTK4I8459, EBD8820, 4-Methylsulfinyl butyl isothiocyanate, BDBM50073654, BN0741, FCH834823, MFCD00198068, MFCD09039283, NSC749790, 4-isothiocyanatobutyl methyl sulfoxide, AKOS006282481, API0015875, CS-7809, NSC-749790, TRA0004535, VC31091, 1-isothiocyanato-4-methanesulfinylbutane, HY-13755, LS-45925, AB1008924, 1-Isothiocyanato-4-(methylsulfinyl)butane #, FT-0674750, Y0196, 478S937, DL-Sulforaphane, >=90% (HPLC), synthetic, liquid, I09-1948, BRD-A58955223-001-02-0, Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (S)-, (S)-sulforaphane, (R)-sulforaphane, sulforaphane, (R)-, D,L-Sulforaphane-d8, Broccoli sprouts extract, 4-Methylsulfinylbutyl isothiocyanate, UNII-41684WL1GL, CID5350, 41684WL1GL, C6-H11-N-O-S2, AR-1G3831, 1-isothiocyanato-4-methylsulphinylbutane, (R)-1-Isothiocyanato-4-(methylsulfinyl)butane, 142825-10-3, C016766, C573275, 155320-20-0, 482-49-5, SF,

Complexity	152
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	177.028g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	177.28g/mol
Monoisotopic Mass	177.028g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	80.7A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	1.4

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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