S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate

C14H25NOS — CID 21484578

IUPACS-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
SMILESCC(C)SC(=O)N1C(C)CCC2CCCCC21
InChIInChI=1S/C14H25NOS/c1-10(2)17-14(16)15-11(3)8-9-12-6-4-5-7-13(12)15/h10-13H,4-9H2,1-3H3
InChIKeyDPTHIJZEEAIHDJ-UHFFFAOYSA-N
MW255.43 g/mol
LogP4.29
Rot. Bonds1

About S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate

S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate (PubChem CID 21484578) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
PubChem CID21484578
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC NameS-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
SMILESCC(C)SC(=O)N1C(C)CCC2CCCCC21
InChIInChI=1S/C14H25NOS/c1-10(2)17-14(16)15-11(3)8-9-12-6-4-5-7-13(12)15/h10-13H,4-9H2,1-3H3
InChIKeyDPTHIJZEEAIHDJ-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate with MolForge

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Related Compounds

1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one
CID 58649190
1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 100963844
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 5217331
[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 11913502
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)silane
CID 174484597
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde
CID 89351604
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
2-methyl-2-azatricyclo[11.7.0.03,9]icosane
CID 155380713
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone;ethane
CID 145255131
1-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 21106195
bis(2,5-dimethylpyrrolidin-1-yl)methanone
CID 91030343

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate (CID 21484578) is S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate is CC(C)SC(=O)N1C(C)CCC2CCCCC21.
What is the InChIKey of S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
The InChIKey is DPTHIJZEEAIHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-10(2)17-14(16)15-11(3)8-9-12-6-4-5-7-13(12)15/h10-13H,4-9H2,1-3H3.
What are the key properties of S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate?
S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate has a molecular weight of 255.43 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 21484578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).