7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol

C13H19NO2S — CID 175409105

IUPAC7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1cc2c(cc1O)CCN(CCCS)C2
InChIInChI=1S/C13H19NO2S/c1-16-13-8-11-9-14(4-2-6-17)5-3-10(11)7-12(13)15/h7-8,15,17H,2-6,9H2,1H3
InChIKeyYMZPCGIKMXGBRW-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.08
Rot. Bonds4

About 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol

7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 175409105) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID175409105
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCOc1cc2c(cc1O)CCN(CCCS)C2
InChIInChI=1S/C13H19NO2S/c1-16-13-8-11-9-14(4-2-6-17)5-3-10(11)7-12(13)15/h7-8,15,17H,2-6,9H2,1H3
InChIKeyYMZPCGIKMXGBRW-UHFFFAOYSA-N
XLogP2.08
TPSA32.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453580
2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453579
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol
CID 89053369
7-methoxy-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 25073098
2-[(3,5-difluorophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 91227364
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
7-methoxy-2-[2-(5-phenylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 175409087
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 175409105) is 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol is COc1cc2c(cc1O)CCN(CCCS)C2.
What is the InChIKey of 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is YMZPCGIKMXGBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-16-13-8-11-9-14(4-2-6-17)5-3-10(11)7-12(13)15/h7-8,15,17H,2-6,9H2,1H3.
What are the key properties of 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol?
7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 253.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 175409105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).