2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol

C11H16FNOS — CID 115224056

IUPAC2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
SMILESCOc1ccc(F)cc1CN(C)CCS
InChIInChI=1S/C11H16FNOS/c1-13(5-6-15)8-9-7-10(12)3-4-11(9)14-2/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyYMRXEFRDESVODY-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.20
Rot. Bonds5

About 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol

2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol (PubChem CID 115224056) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
PubChem CID115224056
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
SMILESCOc1ccc(F)cc1CN(C)CCS
InChIInChI=1S/C11H16FNOS/c1-13(5-6-15)8-9-7-10(12)3-4-11(9)14-2/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyYMRXEFRDESVODY-UHFFFAOYSA-N
XLogP2.20
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.20
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-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223032
(5-fluoro-2-methoxyphenyl)methanethiol
CID 24688819
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224072
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194745
2-(5-fluoro-2-methoxyphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258985
1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1-methylhydrazine
CID 82282134
2-[2-(2-methoxyphenyl)ethyl-methylamino]ethanethiol
CID 115224424
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128249
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112518374

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol?
The IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol (CID 115224056) is 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol.
What is the SMILES notation for 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol?
The canonical SMILES for 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol is COc1ccc(F)cc1CN(C)CCS.
What is the InChIKey of 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol?
The InChIKey is YMRXEFRDESVODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-13(5-6-15)8-9-7-10(12)3-4-11(9)14-2/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol?
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol has a molecular weight of 229.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol is sourced from PubChem (CID 115224056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).