2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol

C11H16BrNOS — CID 115224072

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
SMILESCOc1ccc(CN(C)CCS)cc1Br
InChIInChI=1S/C11H16BrNOS/c1-13(5-6-15)8-9-3-4-11(14-2)10(12)7-9/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyQFLOHWISCGYNSW-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.82
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol

2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol (PubChem CID 115224072) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
PubChem CID115224072
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
SMILESCOc1ccc(CN(C)CCS)cc1Br
InChIInChI=1S/C11H16BrNOS/c1-13(5-6-15)8-9-3-4-11(14-2)10(12)7-9/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyQFLOHWISCGYNSW-UHFFFAOYSA-N
XLogP2.82
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224056
N-[(3-bromo-4-methoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838335
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120433
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 60670069
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-cyclopropylacetamide
CID 8911502
3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea
CID 115192752
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-ol
CID 115149526
methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate
CID 115174400
N-[(3-bromo-4-methoxyphenyl)methyl]-1-methoxy-N-methylpropan-2-amine
CID 60964408

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol (CID 115224072) is 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol is COc1ccc(CN(C)CCS)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol?
The InChIKey is QFLOHWISCGYNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-13(5-6-15)8-9-3-4-11(14-2)10(12)7-9/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol?
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol has a molecular weight of 290.23 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol is sourced from PubChem (CID 115224072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).