5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one

C11H10ClNOS — CID 84800025

IUPAC5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
SMILESO=C1C2CC(CS2)N1c1ccccc1Cl
InChIInChI=1S/C11H10ClNOS/c12-8-3-1-2-4-9(8)13-7-5-10(11(13)14)15-6-7/h1-4,7,10H,5-6H2
InChIKeyBEIQOXCNKRNWHD-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.56
Rot. Bonds1

About 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one

5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one (PubChem CID 84800025) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
PubChem CID84800025
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
SMILESO=C1C2CC(CS2)N1c1ccccc1Cl
InChIInChI=1S/C11H10ClNOS/c12-8-3-1-2-4-9(8)13-7-5-10(11(13)14)15-6-7/h1-4,7,10H,5-6H2
InChIKeyBEIQOXCNKRNWHD-UHFFFAOYSA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84797057
2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84796190
4-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84796188
5-(2-aminoethyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84766326
2-(2-chlorophenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944967
(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124720573
(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7115541
(1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 118754751
1-(2-chlorophenyl)-3-methyl-4-prop-2-enylpiperazin-2-one
CID 24716093
(1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42472124
(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7006863
(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42429708

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
The IUPAC name of 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one (CID 84800025) is 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one is O=C1C2CC(CS2)N1c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
The InChIKey is BEIQOXCNKRNWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c12-8-3-1-2-4-9(8)13-7-5-10(11(13)14)15-6-7/h1-4,7,10H,5-6H2.
What are the key properties of 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one?
5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one has a molecular weight of 239.73 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-6-one is sourced from PubChem (CID 84800025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).