4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline

C12H11NS — CID 87327246

IUPAC4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline
SMILESC1=CC2NC=c3ccccc3=C2CS1
InChIInChI=1S/C12H11NS/c1-2-4-10-9(3-1)7-13-12-5-6-14-8-11(10)12/h1-7,12-13H,8H2
InChIKeyBTKIDJBVJSBJLM-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.81
Rot. Bonds

About 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline

4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline (PubChem CID 87327246) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline.

Molecular Properties

Compound Name4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline
PubChem CID87327246
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline
SMILESC1=CC2NC=c3ccccc3=C2CS1
InChIInChI=1S/C12H11NS/c1-2-4-10-9(3-1)7-13-12-5-6-14-8-11(10)12/h1-7,12-13H,8H2
InChIKeyBTKIDJBVJSBJLM-UHFFFAOYSA-N
XLogP0.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline?
The IUPAC name of 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline (CID 87327246) is 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline.
What is the SMILES notation for 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline?
The canonical SMILES for 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline is C1=CC2NC=c3ccccc3=C2CS1.
What is the InChIKey of 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline?
The InChIKey is BTKIDJBVJSBJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-2-4-10-9(3-1)7-13-12-5-6-14-8-11(10)12/h1-7,12-13H,8H2.
What are the key properties of 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline?
4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline has a molecular weight of 201.29 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline is sourced from PubChem (CID 87327246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).