S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate

C15H17NO3S — CID 171876101

IUPACS-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1nccc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-10(17)20-9-7-13(18)15(19)14-12-5-3-2-4-11(12)6-8-16-14/h2-6,8,13,15,18-19H,7,9H2,1H3
InChIKeyUSDSADWXTNUAMV-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.30
Rot. Bonds5

About S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate

S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate (PubChem CID 171876101) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate.

Molecular Properties

Compound NameS-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate
PubChem CID171876101
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC NameS-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1nccc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-10(17)20-9-7-13(18)15(19)14-12-5-3-2-4-11(12)6-8-16-14/h2-6,8,13,15,18-19H,7,9H2,1H3
InChIKeyUSDSADWXTNUAMV-UHFFFAOYSA-N
XLogP2.30
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol
CID 171890434
(1R,2R)-1,2-di(isoquinolin-1-yl)ethane-1,2-diol
CID 125479415
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171877044
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
isoquinolin-1-ylmethanediol
CID 57261748
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876651
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400

Frequently Asked Questions

What is the IUPAC name of S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate?
The IUPAC name of S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate (CID 171876101) is S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate.
What is the SMILES notation for S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate?
The canonical SMILES for S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate is CC(=O)SCCC(O)C(O)c1nccc2ccccc12.
What is the InChIKey of S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate?
The InChIKey is USDSADWXTNUAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10(17)20-9-7-13(18)15(19)14-12-5-3-2-4-11(12)6-8-16-14/h2-6,8,13,15,18-19H,7,9H2,1H3.
What are the key properties of S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate?
S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate has a molecular weight of 291.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate is sourced from PubChem (CID 171876101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).