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

C11H9Cl2NOS — CID 169149806

IUPAC1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1SC2(c3ccc(Cl)c(Cl)c3)CNC1C2
InChIInChI=1S/C11H9Cl2NOS/c12-7-2-1-6(3-8(7)13)11-4-9(14-5-11)10(15)16-11/h1-3,9,14H,4-5H2
InChIKeyVNSKDEYTCOPYLT-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.82
Rot. Bonds1

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

1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 169149806) has the molecular formula C11H9Cl2NOS and a molecular weight of 274.17 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID169149806
Molecular FormulaC11H9Cl2NOS
Molecular Weight274.17 g/mol
Exact Mass272.98
IUPAC Name1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1SC2(c3ccc(Cl)c(Cl)c3)CNC1C2
InChIInChI=1S/C11H9Cl2NOS/c12-7-2-1-6(3-8(7)13)11-4-9(14-5-11)10(15)16-11/h1-3,9,14H,4-5H2
InChIKeyVNSKDEYTCOPYLT-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.82
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

(1R,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
CID 24849583
1-(4-chloro-3-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 176769304
(5R)-5-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-2-ol
CID 143618079
(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 164674723
1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hexane
CID 159699770
1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 143403313
1-(4-chlorophenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 176769269
2,2-bis(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 174934692
6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one
CID 70947534
1-(3,4-dichlorophenyl)-3-ethylcyclopentan-1-amine
CID 64514572
5-(3,4-dichlorophenyl)-5-ethyloxolan-2-one
CID 11345954
4-(3,4-dichlorophenyl)-4-methyl-1,5-dihydropyrimidin-6-one
CID 141143893

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one (CID 169149806) is 1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one is O=C1SC2(c3ccc(Cl)c(Cl)c3)CNC1C2.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is VNSKDEYTCOPYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NOS/c12-7-2-1-6(3-8(7)13)11-4-9(14-5-11)10(15)16-11/h1-3,9,14H,4-5H2.
What are the key properties of 1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one?
1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 274.17 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-thia-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 169149806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).