methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate

C12H16BrNO2S — CID 78938717

IUPACmethyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc([C@@H](C)N)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-8(14)9-3-4-11(10(13)7-9)17-6-5-12(15)16-2/h3-4,7-8H,5-6,14H2,1-2H3/t8-/m1/s1
InChIKeyXMQXFNXVFDWYGY-MRVPVSSYSA-N
MW318.24 g/mol
LogP3.12
Rot. Bonds5

About methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate

methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate (PubChem CID 78938717) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
PubChem CID78938717
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Namemethyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc([C@@H](C)N)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-8(14)9-3-4-11(10(13)7-9)17-6-5-12(15)16-2/h3-4,7-8H,5-6,14H2,1-2H3/t8-/m1/s1
InChIKeyXMQXFNXVFDWYGY-MRVPVSSYSA-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-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777524
methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate
CID 114069527
methyl 3-[3-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylpropanoate
CID 114070047
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667
methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate
CID 114884199
4-[(1R)-1-aminoethyl]-2-bromophenol
CID 78938003
methyl 3-[(5-bromo-2,3-dioxo-1H-indol-6-yl)sulfanyl]propanoate
CID 79335840
(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
CID 63370316
methyl 2-[1-[[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778412
3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol
CID 66137471
methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate
CID 79535318

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate (CID 78938717) is methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate is COC(=O)CCSc1ccc([C@@H](C)N)cc1Br.
What is the InChIKey of methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate?
The InChIKey is XMQXFNXVFDWYGY-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8(14)9-3-4-11(10(13)7-9)17-6-5-12(15)16-2/h3-4,7-8H,5-6,14H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate?
methyl 3-[4-[(1R)-1-aminoethyl]-2-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-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate is sourced from PubChem (CID 78938717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).