3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol

C10H13NS — CID 142557918

IUPAC3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol
SMILESCC1Cc2ccc(S)cc2CN1
InChIInChI=1S/C10H13NS/c1-7-4-8-2-3-10(12)5-9(8)6-11-7/h2-3,5,7,11-12H,4,6H2,1H3
InChIKeyGFALNDVWCNLILW-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.01
Rot. Bonds

About 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol

3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol (PubChem CID 142557918) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol.

Molecular Properties

Compound Name3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol
PubChem CID142557918
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol
SMILESCC1Cc2ccc(S)cc2CN1
InChIInChI=1S/C10H13NS/c1-7-4-8-2-3-10(12)5-9(8)6-11-7/h2-3,5,7,11-12H,4,6H2,1H3
InChIKeyGFALNDVWCNLILW-UHFFFAOYSA-N
XLogP2.01
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol?
The IUPAC name of 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol (CID 142557918) is 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol.
What is the SMILES notation for 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol?
The canonical SMILES for 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol is CC1Cc2ccc(S)cc2CN1.
What is the InChIKey of 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol?
The InChIKey is GFALNDVWCNLILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-7-4-8-2-3-10(12)5-9(8)6-11-7/h2-3,5,7,11-12H,4,6H2,1H3.
What are the key properties of 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol?
3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol has a molecular weight of 179.29 g/mol, XLogP of 2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,4-tetrahydroisoquinoline-7-thiol is sourced from PubChem (CID 142557918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).