2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C14H19NO2S — CID 113473911

IUPAC2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCSCCN1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C14H19NO2S/c1-2-18-10-9-15-8-7-11-5-3-4-6-12(11)13(15)14(16)17/h3-6,13H,2,7-10H2,1H3,(H,16,17)
InChIKeyUCJOLCPKADKXQB-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.42
Rot. Bonds5

About 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 113473911) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID113473911
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCSCCN1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C14H19NO2S/c1-2-18-10-9-15-8-7-11-5-3-4-6-12(11)13(15)14(16)17/h3-6,13H,2,7-10H2,1H3,(H,16,17)
InChIKeyUCJOLCPKADKXQB-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067182
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067481
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067629
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 104800326
1-but-1-en-2-yl-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 142148353
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79673378
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212837

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 113473911) is 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCSCCN1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is UCJOLCPKADKXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-18-10-9-15-8-7-11-5-3-4-6-12(11)13(15)14(16)17/h3-6,13H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 113473911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).