S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate

C15H19NOS — CID 170480310

IUPACS-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc2c1CCNC2
InChIInChI=1S/C15H19NOS/c1-12(17)18-10-3-2-5-13-6-4-7-14-11-16-9-8-15(13)14/h2,4-7,16H,3,8-11H2,1H3
InChIKeyOEPGXCKIQUHWRS-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.02
Rot. Bonds4

About S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate

S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate (PubChem CID 170480310) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate
PubChem CID170480310
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC NameS-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc2c1CCNC2
InChIInChI=1S/C15H19NOS/c1-12(17)18-10-3-2-5-13-6-4-7-14-11-16-9-8-15(13)14/h2,4-7,16H,3,8-11H2,1H3
InChIKeyOEPGXCKIQUHWRS-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate (CID 170480310) is S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cccc2c1CCNC2.
What is the InChIKey of S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate?
The InChIKey is OEPGXCKIQUHWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-12(17)18-10-3-2-5-13-6-4-7-14-11-16-9-8-15(13)14/h2,4-7,16H,3,8-11H2,1H3.
What are the key properties of S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate?
S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate has a molecular weight of 261.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).