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100056-21-1 | 1-Butanamine, 4-[(phenylmethyl)thio]-
CAS No: 100056-21-1 Catalog No: AG0000QO MDL No:
Product Description
Catalog Number:
AG0000QO
Chemical Name:
1-Butanamine, 4-[(phenylmethyl)thio]-
CAS Number:
100056-21-1
Molecular Formula:
C11H17NS
Molecular Weight:
195.3244
IUPAC Name:
4-benzylsulfanylbutan-1-amine
InChI:
InChI=1S/C11H17NS/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,12H2
InChI Key:
QFNDLPZXVNWPQF-UHFFFAOYSA-N
SMILES:
NCCCCSCc1ccccc1
Properties
Complexity:
111
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.108g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
195.324g/mol
Monoisotopic Mass:
195.108g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
51.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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