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87999-02-8 | Thiocyanic acid, 2-oxo-2-(5,6,7,8-tetrahydro-2-naphthalenyl)ethyl ester
CAS No: 87999-02-8 Catalog No: AG004H5N MDL No:
Product Description
Catalog Number:
AG004H5N
Chemical Name:
Thiocyanic acid, 2-oxo-2-(5,6,7,8-tetrahydro-2-naphthalenyl)ethyl ester
CAS Number:
87999-02-8
Molecular Formula:
C13H13NOS
Molecular Weight:
231.3134
IUPAC Name:
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] thiocyanate
InChI:
InChI=1S/C13H13NOS/c14-9-16-8-13(15)12-6-5-10-3-1-2-4-11(10)7-12/h5-7H,1-4,8H2
InChI Key:
YMIXDBHOOHGGAG-UHFFFAOYSA-N
SMILES:
N#CSCC(=O)c1ccc2c(c1)CCCC2
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.072g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.313g/mol
Monoisotopic Mass:
231.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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