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221107-41-1 | Isoquinoline, 1,2,3,4-tetrahydro-1-(methylthio)-
CAS No: 221107-41-1 Catalog No: AG00708U MDL No:
Product Description
Catalog Number:
AG00708U
Chemical Name:
Isoquinoline, 1,2,3,4-tetrahydro-1-(methylthio)-
CAS Number:
221107-41-1
Molecular Formula:
C10H13NS
Molecular Weight:
179.2819
IUPAC Name:
1-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline
InChI:
InChI=1S/C10H13NS/c1-12-10-9-5-3-2-4-8(9)6-7-11-10/h2-5,10-11H,6-7H2,1H3
InChI Key:
ISMGBMVDFPCAEQ-UHFFFAOYSA-N
SMILES:
CSC1NCCc2c1cccc2
Properties
Complexity:
149
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.077g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.281g/mol
Monoisotopic Mass:
179.077g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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