2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine

C12H19NOS2 — CID 115627092

IUPAC2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1ccc(SC)cc1
InChIInChI=1S/C12H19NOS2/c1-3-16(14)9-8-13-10-11-4-6-12(15-2)7-5-11/h4-7,13H,3,8-10H2,1-2H3
InChIKeyIKYFHEQDADHQDZ-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.27
Rot. Bonds7

About 2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine

2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 115627092) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID115627092
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC Name2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1ccc(SC)cc1
InChIInChI=1S/C12H19NOS2/c1-3-16(14)9-8-13-10-11-4-6-12(15-2)7-5-11/h4-7,13H,3,8-10H2,1-2H3
InChIKeyIKYFHEQDADHQDZ-UHFFFAOYSA-N
XLogP2.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.27
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-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine
CID 115627091
2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine
CID 115632357
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
2-ethylsulfinyl-N-[(2-methylquinolin-6-yl)methyl]ethanamine
CID 105378704
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115968137
N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine
CID 115632267
2-cyclopentyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 60732889
5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine
CID 113287353
N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 54893410
2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 115627050

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine (CID 115627092) is 2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine is CCS(=O)CCNCc1ccc(SC)cc1.
What is the InChIKey of 2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is IKYFHEQDADHQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-3-16(14)9-8-13-10-11-4-6-12(15-2)7-5-11/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of 2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 257.42 g/mol, XLogP of 2.27, 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-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 115627092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).