S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate

C21H29NO2S — CID 159388518

IUPACS-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
SMILESO=C(CCSC(=O)N1CCCC2CCCCC21)CCc1ccccc1
InChIInChI=1S/C21H29NO2S/c23-19(13-12-17-7-2-1-3-8-17)14-16-25-21(24)22-15-6-10-18-9-4-5-11-20(18)22/h1-3,7-8,18,20H,4-6,9-16H2
InChIKeyLLURHWPUENFVKM-UHFFFAOYSA-N
MW359.54 g/mol
LogP5.09
Rot. Bonds6

About S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate

S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate (PubChem CID 159388518) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
PubChem CID159388518
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC NameS-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
SMILESO=C(CCSC(=O)N1CCCC2CCCCC21)CCc1ccccc1
InChIInChI=1S/C21H29NO2S/c23-19(13-12-17-7-2-1-3-8-17)14-16-25-21(24)22-15-6-10-18-9-4-5-11-20(18)22/h1-3,7-8,18,20H,4-6,9-16H2
InChIKeyLLURHWPUENFVKM-UHFFFAOYSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate with MolForge

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Related Compounds

3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one
CID 93394731
S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
CID 87153856
1-cyclohexylsulfanyl-4-phenylbutan-2-one
CID 65139379
1-(2-cyclopropylpyrrolidin-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 136523441
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 23376206
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077

Frequently Asked Questions

What is the IUPAC name of S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate (CID 159388518) is S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate is O=C(CCSC(=O)N1CCCC2CCCCC21)CCc1ccccc1.
What is the InChIKey of S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
The InChIKey is LLURHWPUENFVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S/c23-19(13-12-17-7-2-1-3-8-17)14-16-25-21(24)22-15-6-10-18-9-4-5-11-20(18)22/h1-3,7-8,18,20H,4-6,9-16H2.
What are the key properties of S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate has a molecular weight of 359.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 159388518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).