(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

C15H18BrNOS — CID 90616060

IUPAC(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1ccccc1Br
InChIInChI=1S/C15H18BrNOS/c1-19-12-8-10-6-7-11(9-12)17(10)15(18)13-4-2-3-5-14(13)16/h2-5,10-12H,6-9H2,1H3
InChIKeyYRYBKXQVPKBJHA-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.95
Rot. Bonds2

About (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 90616060) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID90616060
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC Name(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1ccccc1Br
InChIInChI=1S/C15H18BrNOS/c1-19-12-8-10-6-7-11(9-12)17(10)15(18)13-4-2-3-5-14(13)16/h2-5,10-12H,6-9H2,1H3
InChIKeyYRYBKXQVPKBJHA-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
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(3-Bromophenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
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2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 4883845
N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 25161798
Benzamide, 2-bromo-N-ethyl-N-butyl-
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1-(Pyrrolidin-1-ylcarbonyl)-2-bromobenzene
CID 786072
(2-Bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61041646
(4-Bromophenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
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2-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-fluorobenzyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 90616060) is (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is CSC1CC2CCC(C1)N2C(=O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is YRYBKXQVPKBJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-19-12-8-10-6-7-11(9-12)17(10)15(18)13-4-2-3-5-14(13)16/h2-5,10-12H,6-9H2,1H3.
What are the key properties of (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 340.29 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 90616060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).