9-methylsulfinylnonanoic acid

C10H20O3S — CID 121232646

IUPAC9-methylsulfinylnonanoic acid
SMILESCS(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKeyXZYIQKMSOAQJCG-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.18
Rot. Bonds9

About 9-methylsulfinylnonanoic acid

9-methylsulfinylnonanoic acid (PubChem CID 121232646) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 9-methylsulfinylnonanoic acid.

Molecular Properties

Compound Name9-methylsulfinylnonanoic acid
PubChem CID121232646
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name9-methylsulfinylnonanoic acid
SMILESCS(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKeyXZYIQKMSOAQJCG-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-methylsulfinylnonanoic acid 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 9-methylsulfinylnonanoic acid?
The IUPAC name of 9-methylsulfinylnonanoic acid (CID 121232646) is 9-methylsulfinylnonanoic acid.
What is the SMILES notation for 9-methylsulfinylnonanoic acid?
The canonical SMILES for 9-methylsulfinylnonanoic acid is CS(=O)CCCCCCCCC(=O)O.
What is the InChIKey of 9-methylsulfinylnonanoic acid?
The InChIKey is XZYIQKMSOAQJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12).
What are the key properties of 9-methylsulfinylnonanoic acid?
9-methylsulfinylnonanoic acid has a molecular weight of 220.33 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfinylnonanoic acid is sourced from PubChem (CID 121232646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).