2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine

C12H18FNOS — CID 115968137

IUPAC2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1cc(F)ccc1C
InChIInChI=1S/C12H18FNOS/c1-3-16(15)7-6-14-9-11-8-12(13)5-4-10(11)2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyWYRXHJYWJVFHKR-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds6

About 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine

2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine (PubChem CID 115968137) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
PubChem CID115968137
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1cc(F)ccc1C
InChIInChI=1S/C12H18FNOS/c1-3-16(15)7-6-14-9-11-8-12(13)5-4-10(11)2/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyWYRXHJYWJVFHKR-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine
CID 115732418
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
CID 107168016
3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine
CID 105375279
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine
CID 113356259
2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenol
CID 115968066
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349466
N-[(1-ethylcyclopropyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115968246
4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380238
2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 115627092

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine (CID 115968137) is 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine is CCS(=O)CCNCc1cc(F)ccc1C.
What is the InChIKey of 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
The InChIKey is WYRXHJYWJVFHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-3-16(15)7-6-14-9-11-8-12(13)5-4-10(11)2/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine has a molecular weight of 243.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 115968137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).