5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline

C14H19NOS — CID 115076151

IUPAC5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(OCC3CCCS3)c1)CCNC2
InChIInChI=1S/C14H19NOS/c1-3-11-9-15-7-6-13(11)14(5-1)16-10-12-4-2-8-17-12/h1,3,5,12,15H,2,4,6-10H2
InChIKeyFXXINPBLJALPJU-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.61
Rot. Bonds3

About 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline

5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115076151) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
PubChem CID115076151
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(OCC3CCCS3)c1)CCNC2
InChIInChI=1S/C14H19NOS/c1-3-11-9-15-7-6-13(11)14(5-1)16-10-12-4-2-8-17-12/h1,3,5,12,15H,2,4,6-10H2
InChIKeyFXXINPBLJALPJU-UHFFFAOYSA-N
XLogP2.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline (CID 115076151) is 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline is c1cc2c(c(OCC3CCCS3)c1)CCNC2.
What is the InChIKey of 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FXXINPBLJALPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-11-9-15-7-6-13(11)14(5-1)16-10-12-4-2-8-17-12/h1,3,5,12,15H,2,4,6-10H2.
What are the key properties of 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 249.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115076151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).