(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone

C13H16ClNOS — CID 79808876

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H16ClNOS/c1-8-6-17-7-12(8)13(16)15-10-2-3-11(15)5-9(14)4-10/h6-7,9-11H,2-5H2,1H3
InChIKeyKLUQVFNTPDMUCR-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.43
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone (PubChem CID 79808876) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone
PubChem CID79808876
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H16ClNOS/c1-8-6-17-7-12(8)13(16)15-10-2-3-11(15)5-9(14)4-10/h6-7,9-11H,2-5H2,1H3
InChIKeyKLUQVFNTPDMUCR-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.43
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)-(4-methylthiophen-3-yl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone (CID 79808876) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone is Cc1cscc1C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone?
The InChIKey is KLUQVFNTPDMUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-8-6-17-7-12(8)13(16)15-10-2-3-11(15)5-9(14)4-10/h6-7,9-11H,2-5H2,1H3.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone has a molecular weight of 269.80 g/mol, XLogP of 3.43, 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)-(4-methylthiophen-3-yl)methanone is sourced from PubChem (CID 79808876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).