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Phenylhexyl isothiocyanate

CAT: 0024-sc-204844ASize: 250 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-204844ASize:250 mg
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CAS Number
133920-06-6

Chemical Information

6-Phenylhexyl Isothiocyanate
CAS Number133920-06-6
PubChem CID114757
IUPAC Name6-isothiocyanatohexylbenzene
Molecular FormulaC13H17NS
Molecular Weight219.35
XLogP5.4
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count15
Formal Charge0
Complexity191
SMILES
C1=CC=C(C=C1)CCCCCCN=C=S
InChI
InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2
InChIKey
VJNWEQGIPZMBMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Phenylhexyl Isothiocyanate
CAS: 133920-06-6
CID: 114757
Formula: C13H17NS
MW: 219.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.35
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass219.10817072
Monoisotopic Mass219.10817072
Topological Polar Surface Area44.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity191
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
sc-476573Trichloro (6-phenylhexyl) silane
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sc-203948Etonitazenyl isothiocyanate
sc-286697Propargyl isothiocyanate
sc-286158AMethoxymethyl isothiocyanate
sc-228376Isopropyl isothiocyanate
sc-281110Octadecyl isothiocyanate
sc-250006Fmoc isothiocyanate

Alternative Products

CatalogName
abx283436-01Phenylhexyl Isothiocyanate
286871-016-Phenylhexyl isothiocyanate
TBI5258-5MGPhenylhexyl isothiocyanate, Chemopreventive; HDAC inhibitor; p53 reactivator
288315-016-Phenylhexyl chloride
OR1038723Trichloro (6-phenylhexyl) silane
T33190-01M-Anisidine, 4- ((6-phenylhexyl) oxy) -
P3384Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
TRC-P330000-25MGN-(6-Phenylhexyl)-5-chloro-1-naphthalenesulfonamide
MBS5782750m-Anisidine, 4-((6-phenylhexyl)oxy)-
OR1056324-01(3- (6-Phenylhexyl) phenyl) boronic acid

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