1,4-diethyl-6-methylsulfanylazocane

C12H25NS — CID 71090900

IUPAC1,4-diethyl-6-methylsulfanylazocane
SMILESCCC1CCN(CC)CCC(SC)C1
InChIInChI=1S/C12H25NS/c1-4-11-6-8-13(5-2)9-7-12(10-11)14-3/h11-12H,4-10H2,1-3H3
InChIKeyJAVGELJWQKIGQY-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.25
Rot. Bonds3

About 1,4-diethyl-6-methylsulfanylazocane

1,4-diethyl-6-methylsulfanylazocane (PubChem CID 71090900) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 1,4-diethyl-6-methylsulfanylazocane.

Molecular Properties

Compound Name1,4-diethyl-6-methylsulfanylazocane
PubChem CID71090900
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name1,4-diethyl-6-methylsulfanylazocane
SMILESCCC1CCN(CC)CCC(SC)C1
InChIInChI=1S/C12H25NS/c1-4-11-6-8-13(5-2)9-7-12(10-11)14-3/h11-12H,4-10H2,1-3H3
InChIKeyJAVGELJWQKIGQY-UHFFFAOYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,4-diethyl-6-methylsulfanylazocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-6-methylsulfanylazocane?
The IUPAC name of 1,4-diethyl-6-methylsulfanylazocane (CID 71090900) is 1,4-diethyl-6-methylsulfanylazocane.
What is the SMILES notation for 1,4-diethyl-6-methylsulfanylazocane?
The canonical SMILES for 1,4-diethyl-6-methylsulfanylazocane is CCC1CCN(CC)CCC(SC)C1.
What is the InChIKey of 1,4-diethyl-6-methylsulfanylazocane?
The InChIKey is JAVGELJWQKIGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-4-11-6-8-13(5-2)9-7-12(10-11)14-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 1,4-diethyl-6-methylsulfanylazocane?
1,4-diethyl-6-methylsulfanylazocane has a molecular weight of 215.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-6-methylsulfanylazocane is sourced from PubChem (CID 71090900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).