S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate

C15H17NO3S — CID 171876109

IUPACS-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc2ccncc12
InChIInChI=1S/C15H17NO3S/c1-10(17)20-8-6-14(18)15(19)12-4-2-3-11-5-7-16-9-13(11)12/h2-5,7,9,14-15,18-19H,6,8H2,1H3
InChIKeyMXAFAVKLPYNLTI-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.30
Rot. Bonds5

About S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate

S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate (PubChem CID 171876109) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate.

Molecular Properties

Compound NameS-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
PubChem CID171876109
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC NameS-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc2ccncc12
InChIInChI=1S/C15H17NO3S/c1-10(17)20-8-6-14(18)15(19)12-4-2-3-11-5-7-16-9-13(11)12/h2-5,7,9,14-15,18-19H,6,8H2,1H3
InChIKeyMXAFAVKLPYNLTI-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'}

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Related Compounds

N-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl)acetamide
CID 171883274
S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate
CID 171876863
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-(3,4-dihydroxy-4-isoquinolin-1-ylbutyl) ethanethioate
CID 171876101
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607
ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
CID 171866326
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
1-isoquinolin-8-yl-2-methylpentan-1-ol
CID 103139250
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352

Frequently Asked Questions

What is the IUPAC name of S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate?
The IUPAC name of S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate (CID 171876109) is S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate.
What is the SMILES notation for S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate?
The canonical SMILES for S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate is CC(=O)SCCC(O)C(O)c1cccc2ccncc12.
What is the InChIKey of S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate?
The InChIKey is MXAFAVKLPYNLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10(17)20-8-6-14(18)15(19)12-4-2-3-11-5-7-16-9-13(11)12/h2-5,7,9,14-15,18-19H,6,8H2,1H3.
What are the key properties of S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate?
S-(3,4-dihydroxy-4-isoquinolin-8-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-8-ylbutyl) ethanethioate is sourced from PubChem (CID 171876109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).