1-(2-methylsulfanylethoxy)nonane

C12H26OS — CID 20577953

IUPAC1-(2-methylsulfanylethoxy)nonane
SMILESCCCCCCCCCOCCSC
InChIInChI=1S/C12H26OS/c1-3-4-5-6-7-8-9-10-13-11-12-14-2/h3-12H2,1-2H3
InChIKeyIUIGJLJFMKTBKT-UHFFFAOYSA-N
MW218.41 g/mol
LogP4.12
Rot. Bonds11

About 1-(2-methylsulfanylethoxy)nonane

1-(2-methylsulfanylethoxy)nonane (PubChem CID 20577953) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 1-(2-methylsulfanylethoxy)nonane.

Molecular Properties

Compound Name1-(2-methylsulfanylethoxy)nonane
PubChem CID20577953
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name1-(2-methylsulfanylethoxy)nonane
SMILESCCCCCCCCCOCCSC
InChIInChI=1S/C12H26OS/c1-3-4-5-6-7-8-9-10-13-11-12-14-2/h3-12H2,1-2H3
InChIKeyIUIGJLJFMKTBKT-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-methylsulfanylethoxy)nonane 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-(2-methylsulfanylethoxy)nonane?
The IUPAC name of 1-(2-methylsulfanylethoxy)nonane (CID 20577953) is 1-(2-methylsulfanylethoxy)nonane.
What is the SMILES notation for 1-(2-methylsulfanylethoxy)nonane?
The canonical SMILES for 1-(2-methylsulfanylethoxy)nonane is CCCCCCCCCOCCSC.
What is the InChIKey of 1-(2-methylsulfanylethoxy)nonane?
The InChIKey is IUIGJLJFMKTBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-3-4-5-6-7-8-9-10-13-11-12-14-2/h3-12H2,1-2H3.
What are the key properties of 1-(2-methylsulfanylethoxy)nonane?
1-(2-methylsulfanylethoxy)nonane has a molecular weight of 218.41 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethoxy)nonane is sourced from PubChem (CID 20577953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).