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4430-45-9 | OCTYL ISOTHIOCYANATE
CAS No: 4430-45-9 Catalog No: AG003TH2 MDL No:MFCD00041139
Product Description
Catalog Number:
AG003TH2
Chemical Name:
OCTYL ISOTHIOCYANATE
CAS Number:
4430-45-9
Molecular Formula:
C9H17NS
Molecular Weight:
171.3030
MDL Number:
MFCD00041139
IUPAC Name:
1-isothiocyanatooctane
InChI:
InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
InChI Key:
YEZHGQZHWKJPCM-UHFFFAOYSA-N
SMILES:
CCCCCCCCN=C=S
EC Number:
224-625-5
Properties
Complexity:
117
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.108g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
171.302g/mol
Monoisotopic Mass:
171.108g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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