N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine

C9H19NO2S — CID 170083007

IUPACN-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine
SMILESC=CNCCOCCCCOSC
InChIInChI=1S/C9H19NO2S/c1-3-10-6-9-11-7-4-5-8-12-13-2/h3,10H,1,4-9H2,2H3
InChIKeyCPLWDLAQQVFFLJ-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.81
Rot. Bonds10

About N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine

N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine (PubChem CID 170083007) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine.

Molecular Properties

Compound NameN-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine
PubChem CID170083007
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine
SMILESC=CNCCOCCCCOSC
InChIInChI=1S/C9H19NO2S/c1-3-10-6-9-11-7-4-5-8-12-13-2/h3,10H,1,4-9H2,2H3
InChIKeyCPLWDLAQQVFFLJ-UHFFFAOYSA-N
XLogP1.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine?
The IUPAC name of N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine (CID 170083007) is N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine.
What is the SMILES notation for N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine?
The canonical SMILES for N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine is C=CNCCOCCCCOSC.
What is the InChIKey of N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine?
The InChIKey is CPLWDLAQQVFFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-3-10-6-9-11-7-4-5-8-12-13-2/h3,10H,1,4-9H2,2H3.
What are the key properties of N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine?
N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine has a molecular weight of 205.32 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-2-(4-methylsulfanyloxybutoxy)ethanamine is sourced from PubChem (CID 170083007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).