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

C14H19NOS — CID 115076783

IUPAC8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(OCC3CCSC3)c1)CNCC2
InChIInChI=1S/C14H19NOS/c1-2-12-4-6-15-8-13(12)14(3-1)16-9-11-5-7-17-10-11/h1-3,11,15H,4-10H2
InChIKeyDXSBIFISLIKDMO-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.46
Rot. Bonds3

About 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline

8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115076783) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
PubChem CID115076783
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(OCC3CCSC3)c1)CNCC2
InChIInChI=1S/C14H19NOS/c1-2-12-4-6-15-8-13(12)14(3-1)16-9-11-5-7-17-10-11/h1-3,11,15H,4-10H2
InChIKeyDXSBIFISLIKDMO-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline (CID 115076783) is 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline is c1cc2c(c(OCC3CCSC3)c1)CNCC2.
What is the InChIKey of 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is DXSBIFISLIKDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-12-4-6-15-8-13(12)14(3-1)16-9-11-5-7-17-10-11/h1-3,11,15H,4-10H2.
What are the key properties of 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 249.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(thiolan-3-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115076783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).