1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine

C12H19NOS — CID 65366968

IUPAC1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine
SMILESCCOCSc1ccc(C(C)NC)cc1
InChIInChI=1S/C12H19NOS/c1-4-14-9-15-12-7-5-11(6-8-12)10(2)13-3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyVBMSOAPOSAXQPI-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.05
Rot. Bonds6

About 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine

1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 65366968) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine
PubChem CID65366968
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine
SMILESCCOCSc1ccc(C(C)NC)cc1
InChIInChI=1S/C12H19NOS/c1-4-14-9-15-12-7-5-11(6-8-12)10(2)13-3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyVBMSOAPOSAXQPI-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine (CID 65366968) is 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine is CCOCSc1ccc(C(C)NC)cc1.
What is the InChIKey of 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is VBMSOAPOSAXQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-4-14-9-15-12-7-5-11(6-8-12)10(2)13-3/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine?
1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 225.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 65366968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).