2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one

C14H19NO2S — CID 106305039

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCSCCCO
InChIInChI=1S/C14H19NO2S/c16-9-3-10-18-11-8-15-7-6-12-4-1-2-5-13(12)14(15)17/h1-2,4-5,16H,3,6-11H2
InChIKeyYDUVESDXELVFCH-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.80
Rot. Bonds6

About 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one

2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 106305039) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID106305039
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCSCCCO
InChIInChI=1S/C14H19NO2S/c16-9-3-10-18-11-8-15-7-6-12-4-1-2-5-13(12)14(15)17/h1-2,4-5,16H,3,6-11H2
InChIKeyYDUVESDXELVFCH-UHFFFAOYSA-N
XLogP1.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.80
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-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid
CID 83084684
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
CID 114163555
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 106305039) is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCSCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is YDUVESDXELVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-9-3-10-18-11-8-15-7-6-12-4-1-2-5-13(12)14(15)17/h1-2,4-5,16H,3,6-11H2.
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 265.38 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 106305039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).