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

C12H13NS — CID 87328920

IUPAC3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline
SMILESC1=c2ccccc2=C2CSCCC2N1
InChIInChI=1S/C12H13NS/c1-2-4-10-9(3-1)7-13-12-5-6-14-8-11(10)12/h1-4,7,12-13H,5-6,8H2
InChIKeyGHTFWYMIDIOZEM-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.68
Rot. Bonds

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

3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline (PubChem CID 87328920) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline
PubChem CID87328920
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline
SMILESC1=c2ccccc2=C2CSCCC2N1
InChIInChI=1S/C12H13NS/c1-2-4-10-9(3-1)7-13-12-5-6-14-8-11(10)12/h1-4,7,12-13H,5-6,8H2
InChIKeyGHTFWYMIDIOZEM-UHFFFAOYSA-N
XLogP0.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline?
The IUPAC name of 3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline (CID 87328920) is 3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline.
What is the SMILES notation for 3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline?
The canonical SMILES for 3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline is C1=c2ccccc2=C2CSCCC2N1.
What is the InChIKey of 3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline?
The InChIKey is GHTFWYMIDIOZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-2-4-10-9(3-1)7-13-12-5-6-14-8-11(10)12/h1-4,7,12-13H,5-6,8H2.
What are the key properties of 3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline?
3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline has a molecular weight of 203.31 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline is sourced from PubChem (CID 87328920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).