2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine

C15H22BrNO2S — CID 104519934

IUPAC2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1cccc(Br)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C15H22BrNO2S/c1-2-17-14(11-12-6-5-7-13(16)10-12)15-8-3-4-9-20(15,18)19/h5-7,10,14-15,17H,2-4,8-9,11H2,1H3
InChIKeyUALKNUXQPNXLCX-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.94
Rot. Bonds5

About 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine

2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine (PubChem CID 104519934) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
PubChem CID104519934
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1cccc(Br)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C15H22BrNO2S/c1-2-17-14(11-12-6-5-7-13(16)10-12)15-8-3-4-9-20(15,18)19/h5-7,10,14-15,17H,2-4,8-9,11H2,1H3
InChIKeyUALKNUXQPNXLCX-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 106866668
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
[1-(1,1-dioxothian-2-yl)-2-phenylethyl]hydrazine
CID 105283171
N-[2-(3-bromophenyl)-1-cyclohexylethyl]propan-1-amine
CID 55020965
2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115865007
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
1-(3-bromophenyl)-3-cyclopentylsulfanyl-N-ethylpropan-2-amine
CID 65140515
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002052
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064052
2-(3-bromophenyl)-N-ethyl-1-(4-methylmorpholin-2-yl)ethanamine
CID 79093554
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
2-(3-bromophenyl)-N-ethyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine
CID 65155889

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine (CID 104519934) is 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine is CCNC(Cc1cccc(Br)c1)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
The InChIKey is UALKNUXQPNXLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-2-17-14(11-12-6-5-7-13(16)10-12)15-8-3-4-9-20(15,18)19/h5-7,10,14-15,17H,2-4,8-9,11H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine has a molecular weight of 360.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine is sourced from PubChem (CID 104519934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).