2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine

C11H16FNOS — CID 94685068

IUPAC2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine
SMILESCc1cc(SCCOCCN)ccc1F
InChIInChI=1S/C11H16FNOS/c1-9-8-10(2-3-11(9)12)15-7-6-14-5-4-13/h2-3,8H,4-7,13H2,1H3
InChIKeyBGWQSMRYLGBGJE-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.20
Rot. Bonds6

About 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine

2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine (PubChem CID 94685068) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine
PubChem CID94685068
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine
SMILESCc1cc(SCCOCCN)ccc1F
InChIInChI=1S/C11H16FNOS/c1-9-8-10(2-3-11(9)12)15-7-6-14-5-4-13/h2-3,8H,4-7,13H2,1H3
InChIKeyBGWQSMRYLGBGJE-UHFFFAOYSA-N
XLogP2.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684704
2-[2-(2,5-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684706
(4-fluoro-3-methylphenyl)sulfanylmethanethiol
CID 117033691
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
1-fluoro-4-(4-fluoro-3-methylphenyl)sulfanyl-2-methylbenzene
CID 141268136
1-fluoro-2-methyl-4-prop-2-enylsulfanylbenzene
CID 91655286
1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-one
CID 117034104
2-[2-(2-aminoethoxy)ethylsulfanyl]-5-fluoroaniline
CID 103482663
(4-fluoro-3-methylphenyl)sulfanylhydrazine
CID 117036003
1,2-dimethyl-4-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]benzene
CID 142858731
[1-(4-fluoro-3-methylphenyl)sulfanylcyclobutyl]methanamine
CID 117034948
2-[2-(2-aminoethoxy)ethylsulfanyl]aniline
CID 103482660

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine?
The IUPAC name of 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine (CID 94685068) is 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine.
What is the SMILES notation for 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine?
The canonical SMILES for 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine is Cc1cc(SCCOCCN)ccc1F.
What is the InChIKey of 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine?
The InChIKey is BGWQSMRYLGBGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-9-8-10(2-3-11(9)12)15-7-6-14-5-4-13/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine?
2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine has a molecular weight of 229.32 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine is sourced from PubChem (CID 94685068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).