methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate

C12H15NO2S — CID 20765990

IUPACmethyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCOC(=O)CN1CCc2cc(S)ccc2C1
InChIInChI=1S/C12H15NO2S/c1-15-12(14)8-13-5-4-9-6-11(16)3-2-10(9)7-13/h2-3,6,16H,4-5,7-8H2,1H3
InChIKeyQFLOOMDTSONLNJ-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.51
Rot. Bonds2

About methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate

methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate (PubChem CID 20765990) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
PubChem CID20765990
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCOC(=O)CN1CCc2cc(S)ccc2C1
InChIInChI=1S/C12H15NO2S/c1-15-12(14)8-13-5-4-9-6-11(16)3-2-10(9)7-13/h2-3,6,16H,4-5,7-8H2,1H3
InChIKeyQFLOOMDTSONLNJ-UHFFFAOYSA-N
XLogP1.51
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
propan-2-yl 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 60690207
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 29158977
methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate
CID 172782956

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The IUPAC name of methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate (CID 20765990) is methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The canonical SMILES for methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate is COC(=O)CN1CCc2cc(S)ccc2C1.
What is the InChIKey of methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The InChIKey is QFLOOMDTSONLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-12(14)8-13-5-4-9-6-11(16)3-2-10(9)7-13/h2-3,6,16H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate has a molecular weight of 237.32 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 20765990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).