methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate

C12H16BrNO2S — CID 114069527

IUPACmethyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C(C)N)c(Br)c1
InChIInChI=1S/C12H16BrNO2S/c1-8(14)10-4-3-9(7-11(10)13)17-6-5-12(15)16-2/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyQOXQJJCDSAVFBZ-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.12
Rot. Bonds5

About methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate

methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate (PubChem CID 114069527) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate
PubChem CID114069527
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Namemethyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C(C)N)c(Br)c1
InChIInChI=1S/C12H16BrNO2S/c1-8(14)10-4-3-9(7-11(10)13)17-6-5-12(15)16-2/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyQOXQJJCDSAVFBZ-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylpropanoate
CID 114070047
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
CID 78938717
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
(1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine
CID 114069502
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823
methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78955036
methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
CID 112648758

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate (CID 114069527) is methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate is COC(=O)CCSc1ccc(C(C)N)c(Br)c1.
What is the InChIKey of methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate?
The InChIKey is QOXQJJCDSAVFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8(14)10-4-3-9(7-11(10)13)17-6-5-12(15)16-2/h3-4,7-8H,5-6,14H2,1-2H3.
What are the key properties of methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate?
methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate has a molecular weight of 318.24 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate is sourced from PubChem (CID 114069527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).