2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine

C15H18FNOS2 — CID 115627155

IUPAC2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C15H18FNOS2/c1-2-20(18)9-7-17-11-12-5-6-14(16)13(10-12)15-4-3-8-19-15/h3-6,8,10,17H,2,7,9,11H2,1H3
InChIKeyJWWNSQQIQTWSSX-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.41
Rot. Bonds7

About 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine

2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine (PubChem CID 115627155) has the molecular formula C15H18FNOS2 and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine
PubChem CID115627155
Molecular FormulaC15H18FNOS2
Molecular Weight311.45 g/mol
Exact Mass311.08
IUPAC Name2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C15H18FNOS2/c1-2-20(18)9-7-17-11-12-5-6-14(16)13(10-12)15-4-3-8-19-15/h3-6,8,10,17H,2,7,9,11H2,1H3
InChIKeyJWWNSQQIQTWSSX-UHFFFAOYSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.41
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

N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 61104385
3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]propanamide
CID 61103230
3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-N,N-dimethylpropanamide
CID 61104199
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656201
ethyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]acetate
CID 61103810
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 61058996
N-ethoxy-1-(4-fluoro-3-thiophen-2-ylphenyl)methanamine
CID 82709130
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-fluoro-3-thiophen-2-ylphenyl)methanamine
CID 71890514
1-(4-fluoro-3-thiophen-2-ylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61060963
2-(cyclopenten-1-yl)-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine
CID 106169126
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-4-methylaniline
CID 63420445

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine (CID 115627155) is 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine is CCS(=O)CCNCc1ccc(F)c(-c2cccs2)c1.
What is the InChIKey of 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine?
The InChIKey is JWWNSQQIQTWSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNOS2/c1-2-20(18)9-7-17-11-12-5-6-14(16)13(10-12)15-4-3-8-19-15/h3-6,8,10,17H,2,7,9,11H2,1H3.
What are the key properties of 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine?
2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine has a molecular weight of 311.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 115627155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).