S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate

C21H25NOS — CID 135000085

IUPACS-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate
SMILESCC(C)(C)SC(=O)CC1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C21H25NOS/c1-21(2,3)24-20(23)15-19-18-12-8-7-9-16(18)13-14-22(19)17-10-5-4-6-11-17/h4-12,19H,13-15H2,1-3H3
InChIKeyUUMXBBPHGXOQHD-UHFFFAOYSA-N
MW339.50 g/mol
LogP5.24
Rot. Bonds3

About S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate

S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate (PubChem CID 135000085) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate
PubChem CID135000085
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC NameS-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate
SMILESCC(C)(C)SC(=O)CC1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C21H25NOS/c1-21(2,3)24-20(23)15-19-18-12-8-7-9-16(18)13-14-22(19)17-10-5-4-6-11-17/h4-12,19H,13-15H2,1-3H3
InChIKeyUUMXBBPHGXOQHD-UHFFFAOYSA-N
XLogP5.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.24
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

1-(4-fluorophenyl)-2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanone
CID 132503091
1-butyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 132543559
1-(fluoromethyl)-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 156774963
1-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
CID 71567840
1-[2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]hexan-2-one
CID 71567842
1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one
CID 135000084
1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 162415451
1-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 146165240
3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 101021442
6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile
CID 134953498
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 11186826
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate?
The IUPAC name of S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate (CID 135000085) is S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate.
What is the SMILES notation for S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate?
The canonical SMILES for S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate is CC(C)(C)SC(=O)CC1c2ccccc2CCN1c1ccccc1.
What is the InChIKey of S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate?
The InChIKey is UUMXBBPHGXOQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-21(2,3)24-20(23)15-19-18-12-8-7-9-16(18)13-14-22(19)17-10-5-4-6-11-17/h4-12,19H,13-15H2,1-3H3.
What are the key properties of S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate?
S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate has a molecular weight of 339.50 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate is sourced from PubChem (CID 135000085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).