1-methoxy-5-methyl-4-methylsulfanylisoquinoline

C12H13NOS — CID 24766195

IUPAC1-methoxy-5-methyl-4-methylsulfanylisoquinoline
SMILESCOc1ncc(SC)c2c(C)cccc12
InChIInChI=1S/C12H13NOS/c1-8-5-4-6-9-11(8)10(15-3)7-13-12(9)14-2/h4-7H,1-3H3
InChIKeyUOLHFXBDRCPOJI-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.27
Rot. Bonds2

About 1-methoxy-5-methyl-4-methylsulfanylisoquinoline

1-methoxy-5-methyl-4-methylsulfanylisoquinoline (PubChem CID 24766195) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-methoxy-5-methyl-4-methylsulfanylisoquinoline.

Molecular Properties

Compound Name1-methoxy-5-methyl-4-methylsulfanylisoquinoline
PubChem CID24766195
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name1-methoxy-5-methyl-4-methylsulfanylisoquinoline
SMILESCOc1ncc(SC)c2c(C)cccc12
InChIInChI=1S/C12H13NOS/c1-8-5-4-6-9-11(8)10(15-3)7-13-12(9)14-2/h4-7H,1-3H3
InChIKeyUOLHFXBDRCPOJI-UHFFFAOYSA-N
XLogP3.27
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-methyl-4-methylsulfanylisoquinoline?
The IUPAC name of 1-methoxy-5-methyl-4-methylsulfanylisoquinoline (CID 24766195) is 1-methoxy-5-methyl-4-methylsulfanylisoquinoline.
What is the SMILES notation for 1-methoxy-5-methyl-4-methylsulfanylisoquinoline?
The canonical SMILES for 1-methoxy-5-methyl-4-methylsulfanylisoquinoline is COc1ncc(SC)c2c(C)cccc12.
What is the InChIKey of 1-methoxy-5-methyl-4-methylsulfanylisoquinoline?
The InChIKey is UOLHFXBDRCPOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-8-5-4-6-9-11(8)10(15-3)7-13-12(9)14-2/h4-7H,1-3H3.
What are the key properties of 1-methoxy-5-methyl-4-methylsulfanylisoquinoline?
1-methoxy-5-methyl-4-methylsulfanylisoquinoline has a molecular weight of 219.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methyl-4-methylsulfanylisoquinoline is sourced from PubChem (CID 24766195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).