6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline

C11H15NOS — CID 142522985

IUPAC6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOSc1ccc2c(c1)CCN(C)C2
InChIInChI=1S/C11H15NOS/c1-12-6-5-9-7-11(14-13-2)4-3-10(9)8-12/h3-4,7H,5-6,8H2,1-2H3
InChIKeyKTLHLMAUICUPRC-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.33
Rot. Bonds2

About 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline

6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 142522985) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID142522985
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOSc1ccc2c(c1)CCN(C)C2
InChIInChI=1S/C11H15NOS/c1-12-6-5-9-7-11(14-13-2)4-3-10(9)8-12/h3-4,7H,5-6,8H2,1-2H3
InChIKeyKTLHLMAUICUPRC-UHFFFAOYSA-N
XLogP2.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-methyl-3,4-dihydro-1H-isoquinoline
CID 53408381
3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
CID 22368283
7-deuterio-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 175826905
(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylphosphane
CID 155201597
2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline
CID 166626286
6-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029133
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanol
CID 105445307
2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 143655275
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502
6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 59441854

Frequently Asked Questions

What is the IUPAC name of 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline (CID 142522985) is 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline is COSc1ccc2c(c1)CCN(C)C2.
What is the InChIKey of 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KTLHLMAUICUPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-12-6-5-9-7-11(14-13-2)4-3-10(9)8-12/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline?
6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 209.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxysulfanyl-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 142522985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).