(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone

C15H18BrNOS — CID 80678705

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2C3CCC2CC(Br)C3)cc1
InChIInChI=1S/C15H18BrNOS/c1-19-14-6-2-10(3-7-14)15(18)17-12-4-5-13(17)9-11(16)8-12/h2-3,6-7,11-13H,4-5,8-9H2,1H3
InChIKeyIMESTBQCNVJBRP-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.94
Rot. Bonds2

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone (PubChem CID 80678705) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone
PubChem CID80678705
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2C3CCC2CC(Br)C3)cc1
InChIInChI=1S/C15H18BrNOS/c1-19-14-6-2-10(3-7-14)15(18)17-12-4-5-13(17)9-11(16)8-12/h2-3,6-7,11-13H,4-5,8-9H2,1H3
InChIKeyIMESTBQCNVJBRP-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80678510
(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 80678075
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone
CID 80670248
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 80670377
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
CID 80677674
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone
CID 81307421
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone
CID 80677379
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone
CID 80677856
(4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90615848
(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 22932713
(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 79205656
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-hydroxyphenyl)methanone
CID 63763664

Frequently Asked Questions

What is the IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone (CID 80678705) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2C3CCC2CC(Br)C3)cc1.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone?
The InChIKey is IMESTBQCNVJBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-19-14-6-2-10(3-7-14)15(18)17-12-4-5-13(17)9-11(16)8-12/h2-3,6-7,11-13H,4-5,8-9H2,1H3.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone has a molecular weight of 340.29 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 80678705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).