1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one

C11H10ClNOS — CID 176769251

IUPAC1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1SC2(c3ccc(Cl)cc3)CNC1C2
InChIInChI=1S/C11H10ClNOS/c12-8-3-1-7(2-4-8)11-5-9(13-6-11)10(14)15-11/h1-4,9,13H,5-6H2
InChIKeyOMNWLBQHGXOZOI-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.17
Rot. Bonds1

About 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one

1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 176769251) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID176769251
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1SC2(c3ccc(Cl)cc3)CNC1C2
InChIInChI=1S/C11H10ClNOS/c12-8-3-1-7(2-4-8)11-5-9(13-6-11)10(14)15-11/h1-4,9,13H,5-6H2
InChIKeyOMNWLBQHGXOZOI-UHFFFAOYSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
CID 169149806
1-(4-chlorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 176769269
3-(4-chlorophenyl)-3-hydroxyazetidin-2-one
CID 169291636
6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one
CID 135399955
1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 176769304
2,6-bis(4-chlorophenyl)-3,7-diazatricyclo[4.2.0.02,5]octane-4,8-dione
CID 102521934
4-(chloromethyl)-1-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrrolidin-2-one
CID 168508185
3-(4-chlorophenyl)-3-ethylpyrrolidine-2,5-dione
CID 43155376
2,2-bis(4-chlorophenyl)cyclobutan-1-one
CID 11197059
2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione
CID 68579255
N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 119303951
(6S)-6-(4-chlorophenyl)-1,3-diazinane-2,4-dione
CID 2097974

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one (CID 176769251) is 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one is O=C1SC2(c3ccc(Cl)cc3)CNC1C2.
What is the InChIKey of 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is OMNWLBQHGXOZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c12-8-3-1-7(2-4-8)11-5-9(13-6-11)10(14)15-11/h1-4,9,13H,5-6H2.
What are the key properties of 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one?
1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 239.73 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 176769251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).