ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate

C12H16BrNO2S — CID 63809447

IUPACethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(Br)ccc1CNC
InChIInChI=1S/C12H16BrNO2S/c1-3-16-12(15)8-17-11-6-10(13)5-4-9(11)7-14-2/h4-6,14H,3,7-8H2,1-2H3
InChIKeyDCXWZBVCDMDFPM-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.82
Rot. Bonds6

About ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate

ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate (PubChem CID 63809447) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
PubChem CID63809447
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nameethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(Br)ccc1CNC
InChIInChI=1S/C12H16BrNO2S/c1-3-16-12(15)8-17-11-6-10(13)5-4-9(11)7-14-2/h4-6,14H,3,7-8H2,1-2H3
InChIKeyDCXWZBVCDMDFPM-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-ethylsulfanylphenyl)-N-methylmethanamine
CID 63805885
1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
CID 107761489
ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864394
[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate
CID 168890072
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
1-[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-N-methylmethanamine
CID 63809493
ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate
CID 63357249
butyl 2-(2-amino-5-bromophenyl)sulfanylacetate
CID 79533584
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
CID 59732666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate (CID 63809447) is ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate is CCOC(=O)CSc1cc(Br)ccc1CNC.
What is the InChIKey of ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate?
The InChIKey is DCXWZBVCDMDFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-3-16-12(15)8-17-11-6-10(13)5-4-9(11)7-14-2/h4-6,14H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate?
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate has a molecular weight of 318.24 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 63809447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).