N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine

C12H27NOS — CID 62578867

IUPACN-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSCCOC
InChIInChI=1S/C12H27NOS/c1-4-5-6-7-12(2)13-8-10-15-11-9-14-3/h12-13H,4-11H2,1-3H3
InChIKeyXSUPJALDRNTNEM-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.92
Rot. Bonds11

About N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine

N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine (PubChem CID 62578867) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine
PubChem CID62578867
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC NameN-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSCCOC
InChIInChI=1S/C12H27NOS/c1-4-5-6-7-12(2)13-8-10-15-11-9-14-3/h12-13H,4-11H2,1-3H3
InChIKeyXSUPJALDRNTNEM-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine?
The IUPAC name of N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine (CID 62578867) is N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine?
The canonical SMILES for N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine is CCCCCC(C)NCCSCCOC.
What is the InChIKey of N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine?
The InChIKey is XSUPJALDRNTNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-4-5-6-7-12(2)13-8-10-15-11-9-14-3/h12-13H,4-11H2,1-3H3.
What are the key properties of N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine?
N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine has a molecular weight of 233.42 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethylsulfanyl)ethyl]heptan-2-amine is sourced from PubChem (CID 62578867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).