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145349-75-3 | Benzene, 1-isothiocyanato-4-[(4-pentylphenyl)ethynyl]- (9CI)
CAS No: 145349-75-3 Catalog No: AG001KTN MDL No:
Product Description
Catalog Number:
AG001KTN
Chemical Name:
Benzene, 1-isothiocyanato-4-[(4-pentylphenyl)ethynyl]- (9CI)
CAS Number:
145349-75-3
Molecular Formula:
C20H19NS
Molecular Weight:
305.4366
IUPAC Name:
1-isothiocyanato-4-[2-(4-pentylphenyl)ethynyl]benzene
InChI:
InChI=1S/C20H19NS/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-14-20(15-13-19)21-16-22/h6-9,12-15H,2-5H2,1H3
InChI Key:
LUYWLIMUWYKBSF-UHFFFAOYSA-N
SMILES:
CCCCCc1ccc(cc1)C#Cc1ccc(cc1)N=C=S
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.124g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
305.439g/mol
Monoisotopic Mass:
305.124g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8
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