2-methylsulfanyl-3,4-dihydro-1H-isoquinoline

C10H13NS — CID 91067326

IUPAC2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
SMILESCSN1CCc2ccccc2C1
InChIInChI=1S/C10H13NS/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3
InChIKeyFQKYUCQAWGJNPV-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.32
Rot. Bonds1

About 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline

2-methylsulfanyl-3,4-dihydro-1H-isoquinoline (PubChem CID 91067326) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
PubChem CID91067326
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
SMILESCSN1CCc2ccccc2C1
InChIInChI=1S/C10H13NS/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3
InChIKeyFQKYUCQAWGJNPV-UHFFFAOYSA-N
XLogP2.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline (CID 91067326) is 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline is CSN1CCc2ccccc2C1.
What is the InChIKey of 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FQKYUCQAWGJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3.
What are the key properties of 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
2-methylsulfanyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 179.29 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 91067326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).