1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one

C12H19NOS — CID 87153995

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCCC2CCCC=C21
InChIInChI=1S/C12H19NOS/c14-12(7-9-15)13-8-3-5-10-4-1-2-6-11(10)13/h6,10,15H,1-5,7-9H2
InChIKeyKRSOVJYZWMIIBV-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.61
Rot. Bonds2

About 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one (PubChem CID 87153995) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one
PubChem CID87153995
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCCC2CCCC=C21
InChIInChI=1S/C12H19NOS/c14-12(7-9-15)13-8-3-5-10-4-1-2-6-11(10)13/h6,10,15H,1-5,7-9H2
InChIKeyKRSOVJYZWMIIBV-UHFFFAOYSA-N
XLogP2.61
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone
CID 66794369
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone
CID 68573045
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-cyclooctyl-5-oxopentanamide
CID 123268617
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 66794544
N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide
CID 123493465
N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-thiophen-2-ylacetamide
CID 66794253
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(9H-fluoren-9-yl)-5-oxopentanamide
CID 123491834
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794939
N-[3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123719557
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-benzyl-N-[2-(dimethylamino)ethyl]-5-oxopentanamide
CID 123360631
1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea
CID 66795109
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-amino-2-oxoethyl)-5-oxo-N-(2-phenylethyl)pentanamide
CID 123948744

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one (CID 87153995) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one is O=C(CCS)N1CCCC2CCCC=C21.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one?
The InChIKey is KRSOVJYZWMIIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c14-12(7-9-15)13-8-3-5-10-4-1-2-6-11(10)13/h6,10,15H,1-5,7-9H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one has a molecular weight of 225.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 87153995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).