(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone

C12H13Cl2NOS — CID 80641786

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C12H13Cl2NOS/c13-7-5-8-1-2-9(6-7)15(8)12(16)11-10(14)3-4-17-11/h3-4,7-9H,1-2,5-6H2
InChIKeyIXYLIDUKBXIHOK-UHFFFAOYSA-N
MW290.21 g/mol
LogP3.78
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone (PubChem CID 80641786) has the molecular formula C12H13Cl2NOS and a molecular weight of 290.21 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone
PubChem CID80641786
Molecular FormulaC12H13Cl2NOS
Molecular Weight290.21 g/mol
Exact Mass289.01
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C12H13Cl2NOS/c13-7-5-8-1-2-9(6-7)15(8)12(16)11-10(14)3-4-17-11/h3-4,7-9H,1-2,5-6H2
InChIKeyIXYLIDUKBXIHOK-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone (CID 80641786) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone is O=C(c1sccc1Cl)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone?
The InChIKey is IXYLIDUKBXIHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NOS/c13-7-5-8-1-2-9(6-7)15(8)12(16)11-10(14)3-4-17-11/h3-4,7-9H,1-2,5-6H2.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone has a molecular weight of 290.21 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 80641786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).