5,6,7,8-tetrahydro-2H-isoquinoline-3-thione

C9H11NS — CID 122497482

IUPAC5,6,7,8-tetrahydro-2H-isoquinoline-3-thione
SMILESS=c1cc2c(c[nH]1)CCCC2
InChIInChI=1S/C9H11NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h5-6H,1-4H2,(H,10,11)
InChIKeyOTATXVHFMGHUSO-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.62
Rot. Bonds

About 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione

5,6,7,8-tetrahydro-2H-isoquinoline-3-thione (PubChem CID 122497482) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-2H-isoquinoline-3-thione
PubChem CID122497482
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name5,6,7,8-tetrahydro-2H-isoquinoline-3-thione
SMILESS=c1cc2c(c[nH]1)CCCC2
InChIInChI=1S/C9H11NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h5-6H,1-4H2,(H,10,11)
InChIKeyOTATXVHFMGHUSO-UHFFFAOYSA-N
XLogP2.62
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione?
The IUPAC name of 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione (CID 122497482) is 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione.
What is the SMILES notation for 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione?
The canonical SMILES for 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione is S=c1cc2c(c[nH]1)CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione?
The InChIKey is OTATXVHFMGHUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h5-6H,1-4H2,(H,10,11).
What are the key properties of 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione?
5,6,7,8-tetrahydro-2H-isoquinoline-3-thione has a molecular weight of 165.26 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-2H-isoquinoline-3-thione is sourced from PubChem (CID 122497482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).