1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione

C12H20ClNS — CID 154268939

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione
SMILESS=C(CCCl)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C12H20ClNS/c13-8-7-12(15)14-9-3-5-10-4-1-2-6-11(10)14/h10-11H,1-9H2/t10-,11-/m0/s1
InChIKeyIWVVNECNSFETIY-QWRGUYRKSA-N
MW245.82 g/mol
LogP3.60
Rot. Bonds2

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione (PubChem CID 154268939) has the molecular formula C12H20ClNS and a molecular weight of 245.82 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione
PubChem CID154268939
Molecular FormulaC12H20ClNS
Molecular Weight245.82 g/mol
Exact Mass245.10
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione
SMILESS=C(CCCl)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C12H20ClNS/c13-8-7-12(15)14-9-3-5-10-4-1-2-6-11(10)14/h10-11H,1-9H2/t10-,11-/m0/s1
InChIKeyIWVVNECNSFETIY-QWRGUYRKSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.82
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione with MolForge

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Launch Full Analysis

Related Compounds

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione
CID 154521556
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 27209341
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 115570696
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 102725644
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione (CID 154268939) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione is S=C(CCCl)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione?
The InChIKey is IWVVNECNSFETIY-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20ClNS/c13-8-7-12(15)14-9-3-5-10-4-1-2-6-11(10)14/h10-11H,1-9H2/t10-,11-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione has a molecular weight of 245.82 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloropropane-1-thione is sourced from PubChem (CID 154268939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).