S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate

C14H13NOS — CID 169457407

IUPACS-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate
SMILESCC(=O)SCC=Cc1cccc2ccncc12
InChIInChI=1S/C14H13NOS/c1-11(16)17-9-3-6-12-4-2-5-13-7-8-15-10-14(12)13/h2-8,10H,9H2,1H3
InChIKeyWPWGKDYQJOZACJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.53
Rot. Bonds3

About S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate

S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate (PubChem CID 169457407) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate.

Molecular Properties

Compound NameS-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate
PubChem CID169457407
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC NameS-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate
SMILESCC(=O)SCC=Cc1cccc2ccncc12
InChIInChI=1S/C14H13NOS/c1-11(16)17-9-3-6-12-4-2-5-13-7-8-15-10-14(12)13/h2-8,10H,9H2,1H3
InChIKeyWPWGKDYQJOZACJ-UHFFFAOYSA-N
XLogP3.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(3-quinolin-5-ylprop-2-enyl) ethanethioate
CID 169457408
(E)-3-isoquinolin-8-ylprop-2-enoic acid
CID 82580096
methyl 4-isoquinolin-5-ylbut-3-enoate
CID 170501081
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
CID 169457525
S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456965
S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate
CID 169458118
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate
CID 169457940
3-isoquinolin-8-ylprop-2-enenitrile
CID 169483627
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797

Frequently Asked Questions

What is the IUPAC name of S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate?
The IUPAC name of S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate (CID 169457407) is S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate.
What is the SMILES notation for S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate?
The canonical SMILES for S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate is CC(=O)SCC=Cc1cccc2ccncc12.
What is the InChIKey of S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate?
The InChIKey is WPWGKDYQJOZACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-11(16)17-9-3-6-12-4-2-5-13-7-8-15-10-14(12)13/h2-8,10H,9H2,1H3.
What are the key properties of S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate?
S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate has a molecular weight of 243.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate is sourced from PubChem (CID 169457407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).