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4-Phenylbutyl isothiocyanate ,CCRIS 3148,ZINC02169273,LS-30391,TL 0040

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摘 要:4-Phenylbutyl isothiocyanate ,CCRIS 3148,ZINC02169273,LS-30391,TL 00409,61499-10-3, 4-isothiocyanatobutylbenzene,Canonical SMILES: C1=CC=C(C=C1)CCCCN=C=S,InChI: InChI=1/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,Molecular Weight19
[Synonyms]
4-Phenylbutyl isothiocyanate
CCRIS 3148
ZINC02169273
LS-30391
TL 00409
61499-10-3

[Structure]
4-Phenylbutyl isothiocyanate ,CCRIS 3148,ZINC02169273,LS-30391,TL 0040

[ Properties Computed from Structure]
Molecular Weight191.29262 [g/mol]
Molecular FormulaC11H13NS
XLogP4.5
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count5
Exact Mass191.07687
MonoIsotopic Mass191.07687
Topological Polar Surface Area12.4
Heavy Atom Count13
Formal Charge0
Complexity167
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-isothiocyanatobutylbenzene
Canonical SMILES: C1=CC=C(C=C1)CCCCN=C=S
InChI: InChI=1/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

 
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