2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine

C12H19NOS — CID 28918465

IUPAC2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine
SMILESCc1ccc(OCCSCCN)cc1C
InChIInChI=1S/C12H19NOS/c1-10-3-4-12(9-11(10)2)14-6-8-15-7-5-13/h3-4,9H,5-8,13H2,1-2H3
InChIKeyWDQQHUCKIPAVSX-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.37
Rot. Bonds6

About 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine

2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine (PubChem CID 28918465) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine
PubChem CID28918465
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine
SMILESCc1ccc(OCCSCCN)cc1C
InChIInChI=1S/C12H19NOS/c1-10-3-4-12(9-11(10)2)14-6-8-15-7-5-13/h3-4,9H,5-8,13H2,1-2H3
InChIKeyWDQQHUCKIPAVSX-UHFFFAOYSA-N
XLogP2.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.37
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-(4-methylphenoxy)ethylsulfanyl]ethanamine
CID 28918398
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]ethanamine
CID 28918450
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
1,2-dimethyl-4-propoxybenzene
CID 23549082
1-[3-(3,4-dimethylphenoxy)propylsulfanyl]propan-2-amine
CID 66218981
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethanamine
CID 22681607
2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid
CID 60929016
4-(3,4-dimethylphenoxy)butan-2-amine
CID 43118968
4-[2-(2-methoxyethylsulfanyl)ethoxy]-2-methyl-1-propan-2-ylbenzene
CID 112815261
2-(3,4-dimethylphenoxy)-N,N-dimethylethanamine
CID 82075858

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine?
The IUPAC name of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine (CID 28918465) is 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine.
What is the SMILES notation for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine?
The canonical SMILES for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine is Cc1ccc(OCCSCCN)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine?
The InChIKey is WDQQHUCKIPAVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-3-4-12(9-11(10)2)14-6-8-15-7-5-13/h3-4,9H,5-8,13H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine?
2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine has a molecular weight of 225.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine is sourced from PubChem (CID 28918465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).