7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol

C11H15NOS — CID 116995793

IUPAC7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
SMILESCOc1ccc2c(c1)C(S)N(C)CC2
InChIInChI=1S/C11H15NOS/c1-12-6-5-8-3-4-9(13-2)7-10(8)11(12)14/h3-4,7,11,14H,5-6H2,1-2H3
InChIKeyHRVXTDAYJFHBJA-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.11
Rot. Bonds1

About 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol

7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol (PubChem CID 116995793) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol.

Molecular Properties

Compound Name7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
PubChem CID116995793
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
SMILESCOc1ccc2c(c1)C(S)N(C)CC2
InChIInChI=1S/C11H15NOS/c1-12-6-5-8-3-4-9(13-2)7-10(8)11(12)14/h3-4,7,11,14H,5-6H2,1-2H3
InChIKeyHRVXTDAYJFHBJA-UHFFFAOYSA-N
XLogP2.11
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-2-ol
CID 116995809
2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995589
7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 122468703
6-methoxy-2,3-dihydro-1H-indene-1-thiol
CID 79374496
2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
CID 116995782
4-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-amine
CID 116995755
1-[1-(2-chlorophenyl)cyclobutyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22406815
3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropan-1-amine
CID 116995754
2-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-(methylamino)acetic acid
CID 116995834
3-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butanoic acid
CID 116995784
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)cyclobutan-1-amine
CID 116995675
10-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 23333695

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol?
The IUPAC name of 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol (CID 116995793) is 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol.
What is the SMILES notation for 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol?
The canonical SMILES for 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol is COc1ccc2c(c1)C(S)N(C)CC2.
What is the InChIKey of 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol?
The InChIKey is HRVXTDAYJFHBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-12-6-5-8-3-4-9(13-2)7-10(8)11(12)14/h3-4,7,11,14H,5-6H2,1-2H3.
What are the key properties of 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol?
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol has a molecular weight of 209.31 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol is sourced from PubChem (CID 116995793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).