1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline

C12H17NS — CID 138530781

IUPAC1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCSCc1ccc2c(c1)C(C)NCC2
InChIInChI=1S/C12H17NS/c1-9-12-7-10(8-14-2)3-4-11(12)5-6-13-9/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyOEAYTXZSPFIZAS-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.76
Rot. Bonds2

About 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline

1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 138530781) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID138530781
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCSCc1ccc2c(c1)C(C)NCC2
InChIInChI=1S/C12H17NS/c1-9-12-7-10(8-14-2)3-4-11(12)5-6-13-9/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyOEAYTXZSPFIZAS-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline (CID 138530781) is 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline is CSCc1ccc2c(c1)C(C)NCC2.
What is the InChIKey of 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OEAYTXZSPFIZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-9-12-7-10(8-14-2)3-4-11(12)5-6-13-9/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline?
1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 207.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(methylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 138530781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).