7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline

C10H13NS — CID 10154309

IUPAC7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline
SMILESCSc1ccc2c(c1)CNCC2
InChIInChI=1S/C10H13NS/c1-12-10-3-2-8-4-5-11-7-9(8)6-10/h2-3,6,11H,4-5,7H2,1H3
InChIKeyXXVAZHMAHYNQBC-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.05
Rot. Bonds1

About 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline

7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10154309) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID10154309
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline
SMILESCSc1ccc2c(c1)CNCC2
InChIInChI=1S/C10H13NS/c1-12-10-3-2-8-4-5-11-7-9(8)6-10/h2-3,6,11H,4-5,7H2,1H3
InChIKeyXXVAZHMAHYNQBC-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline (CID 10154309) is 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline is CSc1ccc2c(c1)CNCC2.
What is the InChIKey of 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is XXVAZHMAHYNQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-12-10-3-2-8-4-5-11-7-9(8)6-10/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline?
7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 179.29 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10154309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).