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

C12H17NO2S — CID 144821041

IUPAC6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc2c(c1)C(O)CN(CCS)C2
InChIInChI=1S/C12H17NO2S/c1-15-10-3-2-9-7-13(4-5-16)8-12(14)11(9)6-10/h2-3,6,12,14,16H,4-5,7-8H2,1H3
InChIKeyKCOFUUAIDDNGFQ-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.47
Rot. Bonds3

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

6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 144821041) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID144821041
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc2c(c1)C(O)CN(CCS)C2
InChIInChI=1S/C12H17NO2S/c1-15-10-3-2-9-7-13(4-5-16)8-12(14)11(9)6-10/h2-3,6,12,14,16H,4-5,7-8H2,1H3
InChIKeyKCOFUUAIDDNGFQ-UHFFFAOYSA-N
XLogP1.47
TPSA32.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.47
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

Isoquinoline, 1,2,3,4-tetrahydro-6-methoxy-2-methyl-
CID 41221
6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 137661099
(4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol
CID 166634609
(4R)-2-methyl-6-[[4-(4-phenylphenyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-4-ol
CID 166635197
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylethanol
CID 4335971
4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-methoxyphenyl)-, hydrochloride
CID 51612
6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 71458942
(4R)-2-methyl-4,6-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline
CID 166625715
(4R)-2-methyl-6-[(4-phenoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-4-ol
CID 166628005
(4R)-6-(2-cyclohexylethoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol
CID 166628286
(4R)-6-[[3-(3-methoxyphenyl)phenyl]methoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol
CID 166628795
2-benzyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 166630489

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of 6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol (CID 144821041) is 6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for 6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for 6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc2c(c1)C(O)CN(CCS)C2.
What is the InChIKey of 6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is KCOFUUAIDDNGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-15-10-3-2-9-7-13(4-5-16)8-12(14)11(9)6-10/h2-3,6,12,14,16H,4-5,7-8H2,1H3.
What are the key properties of 6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol?
6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 239.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 144821041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).