2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine

C12H19NOS — CID 94684704

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

About 2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine

2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine (PubChem CID 94684704) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine
PubChem CID94684704
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine
SMILESCc1ccc(SCCOCCN)cc1C
InChIInChI=1S/C12H19NOS/c1-10-3-4-12(9-11(10)2)15-8-7-14-6-5-13/h3-4,9H,5-8,13H2,1-2H3
InChIKeyNZYRONWIEOCUOU-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-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine
CID 94685068
1,2-dimethyl-4-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]benzene
CID 142858731
2-[2-(2,5-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684706
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 60719628
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline
CID 55079206
6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
CID 106808280
2-(4-methoxy-3-methylphenyl)sulfanyl-N-methylethanamine
CID 117032557
5-(3,4-dimethylphenyl)sulfanylpentanenitrile
CID 60701002
2-[2-(2-aminoethoxy)ethylsulfanyl]aniline
CID 103482660

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine (CID 94684704) is 2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine is Cc1ccc(SCCOCCN)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine?
The InChIKey is NZYRONWIEOCUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-3-4-12(9-11(10)2)15-8-7-14-6-5-13/h3-4,9H,5-8,13H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine?
2-[2-(3,4-dimethylphenyl)sulfanylethoxy]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-dimethylphenyl)sulfanylethoxy]ethanamine is sourced from PubChem (CID 94684704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).