2- (Allylthio) aniline

CAT: 0127-OR1065889-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1065889-01Size:100 mg

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CAS Number

77053-20-4

MDL Number

MFCD06655714

Purity

95% + (stabilized with TBC)

Smiles

NC1=CC=CC=C1SCC=C

Chemical Information

2-(Allylthio)aniline

CAS Number	77053-20-4
PubChem CID	4962286
IUPAC Name	2-prop-2-enylsulfanylaniline
Molecular Formula	C9H11NS
Molecular Weight	165.26
XLogP	2.4
Topological Polar Surface Area	51.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	11
Formal Charge	0
Complexity	125

SMILES

C=CCSC1=CC=CC=C1N

InChI

InChI=1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2

InChIKey

HDIIJUUMINQFTP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 77053-20-4

CID: 4962286

Formula: C9H11NS

MW: 165.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	165.26
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	165.06122053
Monoisotopic Mass	165.06122053
Topological Polar Surface Area	51.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	125
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR21409	2- (Allylthio) nicotinic acid
OR14468	2- (Allylthio) benzoic acid
OR13537	2- (Allylthio) -6-methylnicotinic acid
OR1008691-01	(S) -3- (Allylthio) -2-Aminopropanoic Acid
OR23488	3- (allylthio) -2-cyano-3-mercaptoacrylamide
OR1008479-01	(R) -3- (Allylthio) -2-Aminopropanoic Acid
OR1082831-01	Methyl 4- (allylthio) benzoate
OR1046823-01	(S) -4- (Allylthio) -2-aminobutanoic acid hydrochloride
OR1064805-01	2- (Cyclohexyloxy) aniline
OR84987-01	2- (Methoxymethoxy) aniline

Catalog	Name
sc-273939	2- (allylthio) aniline
sc-284955	(allylthio) acetic acid
sc-265271	2- (Allylthio) nicotinic acid
sc-282716	2- (allylthio) propanoic acid
T123887-01	N-?-Glutamyl-S- (allylthio) cysteine
sc-355102A	N-[2- (allylthio) phenyl]-2-chloroacetamide
D203300	3-Des(allylthio)methyl-3-bromomethyl Althiazide
MBS5801695	N-gamma-Glutamyl-S-(allylthio)cysteine
007579	3-Des (allylthio) methyl-3-bromomethyl Althiazide
007580	3-Des (allylthio) methyl-3-chloromethyl Althiazide