1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C12H14N2S — CID 661866

IUPAC1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCSc1nc(C)c2c(c1C#N)CCCC2
InChIInChI=1S/C12H14N2S/c1-8-9-5-3-4-6-10(9)11(7-13)12(14-8)15-2/h3-6H2,1-2H3
InChIKeyVHTIMOZQCIVHHY-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.86
Rot. Bonds1

About 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 661866) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID661866
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCSc1nc(C)c2c(c1C#N)CCCC2
InChIInChI=1S/C12H14N2S/c1-8-9-5-3-4-6-10(9)11(7-13)12(14-8)15-2/h3-6H2,1-2H3
InChIKeyVHTIMOZQCIVHHY-UHFFFAOYSA-N
XLogP2.86
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 661866) is 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CSc1nc(C)c2c(c1C#N)CCCC2.
What is the InChIKey of 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is VHTIMOZQCIVHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8-9-5-3-4-6-10(9)11(7-13)12(14-8)15-2/h3-6H2,1-2H3.
What are the key properties of 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 218.32 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 661866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).