3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C17H21Cl2NOS — CID 90615947

IUPAC3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCSC1CC2CCC(C1)N2C(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NOS/c1-22-14-9-12-4-5-13(10-14)20(12)17(21)7-3-11-2-6-15(18)16(19)8-11/h2,6,8,12-14H,3-5,7,9-10H2,1H3
InChIKeySJDKPTUIRPVTSL-UHFFFAOYSA-N
MW358.33 g/mol
LogP4.81
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 90615947) has the molecular formula C17H21Cl2NOS and a molecular weight of 358.33 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID90615947
Molecular FormulaC17H21Cl2NOS
Molecular Weight358.33 g/mol
Exact Mass357.07
IUPAC Name3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCSC1CC2CCC(C1)N2C(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NOS/c1-22-14-9-12-4-5-13(10-14)20(12)17(21)7-3-11-2-6-15(18)16(19)8-11/h2,6,8,12-14H,3-5,7,9-10H2,1H3
InChIKeySJDKPTUIRPVTSL-UHFFFAOYSA-N
XLogP4.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one with MolForge

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90615961
3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63762363
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90615901
2-(4-ethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90615882
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methylphenyl)propan-1-one
CID 62366418
1,5-bis(3,4-dichlorophenyl)pentan-3-one
CID 70057291
(3S)-1-[3-(3,4-dichlorophenyl)propanoyl]piperidine-3-carboxamide
CID 95154870
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridin-4-ylpropan-1-one
CID 78995399
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
CID 90615849
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 80670264

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 90615947) is 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is CSC1CC2CCC(C1)N2C(=O)CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is SJDKPTUIRPVTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NOS/c1-22-14-9-12-4-5-13(10-14)20(12)17(21)7-3-11-2-6-15(18)16(19)8-11/h2,6,8,12-14H,3-5,7,9-10H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 358.33 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 90615947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).