[4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine

C12H18FNOS — CID 107686239

IUPAC[4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine
SMILESCCSCCCOc1ccc(CN)cc1F
InChIInChI=1S/C12H18FNOS/c1-2-16-7-3-6-15-12-5-4-10(9-14)8-11(12)13/h4-5,8H,2-3,6-7,9,14H2,1H3
InChIKeyGYJPXOKDVNYZOQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.81
Rot. Bonds7

About [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine

[4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine (PubChem CID 107686239) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine
PubChem CID107686239
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name[4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine
SMILESCCSCCCOc1ccc(CN)cc1F
InChIInChI=1S/C12H18FNOS/c1-2-16-7-3-6-15-12-5-4-10(9-14)8-11(12)13/h4-5,8H,2-3,6-7,9,14H2,1H3
InChIKeyGYJPXOKDVNYZOQ-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.81
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

[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]methanamine
CID 107686331
3-[4-(aminomethyl)-2-fluorophenoxy]propan-1-ol
CID 43152166
[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]methanamine
CID 107686387
2-[3-bromo-4-(3-ethylsulfanylpropoxy)phenyl]ethanamine
CID 113474019
2-[4-(aminomethyl)-2-fluorophenoxy]-N,N-dimethylethanamine
CID 61101901
(4-but-3-enoxy-3-fluorophenyl)methanamine
CID 107686236
[3-fluoro-4-(2-phenoxyethoxy)phenyl]methanamine
CID 28965923
[3-fluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methanamine
CID 28966349
2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene
CID 115649833
[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 43530019
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]pentan-3-ol
CID 107686395
[4-(2-ethoxyphenoxy)-3-fluorophenyl]methanamine
CID 28966043

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine?
The IUPAC name of [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine (CID 107686239) is [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine?
The canonical SMILES for [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine is CCSCCCOc1ccc(CN)cc1F.
What is the InChIKey of [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine?
The InChIKey is GYJPXOKDVNYZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-2-16-7-3-6-15-12-5-4-10(9-14)8-11(12)13/h4-5,8H,2-3,6-7,9,14H2,1H3.
What are the key properties of [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine?
[4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine has a molecular weight of 243.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine is sourced from PubChem (CID 107686239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).