sodium 9-sulfanylnonanoate

C9H17NaO2S — CID 175840191

IUPACsodium 9-sulfanylnonanoate
SMILESO=C([O-])CCCCCCCCS.[Na+]
InChIInChI=1S/C9H18O2S.Na/c10-9(11)7-5-3-1-2-4-6-8-12;/h12H,1-8H2,(H,10,11);/q;+1/p-1
InChIKeyZZGLKJMPSIWAHR-UHFFFAOYSA-M
MW212.29 g/mol
LogP-1.60
Rot. Bonds8

About sodium 9-sulfanylnonanoate

sodium 9-sulfanylnonanoate (PubChem CID 175840191) has the molecular formula C9H17NaO2S and a molecular weight of 212.29 g/mol. Its IUPAC name is sodium 9-sulfanylnonanoate.

Molecular Properties

Compound Namesodium 9-sulfanylnonanoate
PubChem CID175840191
Molecular FormulaC9H17NaO2S
Molecular Weight212.29 g/mol
Exact Mass212.08
IUPAC Namesodium 9-sulfanylnonanoate
SMILESO=C([O-])CCCCCCCCS.[Na+]
InChIInChI=1S/C9H18O2S.Na/c10-9(11)7-5-3-1-2-4-6-8-12;/h12H,1-8H2,(H,10,11);/q;+1/p-1
InChIKeyZZGLKJMPSIWAHR-UHFFFAOYSA-M
XLogP-1.60
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium 9-sulfanylnonanoate with MolForge

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

Launch Full Analysis

Related Compounds

lithium 11-sulfanylundecanoate
CID 175840198
lithium 19-sulfanylnonadecanoate
CID 175840181
disodium;undecanedioate
CID 15107599
tridecanedioate
CID 6994474
dipotassium;octadecanedioate
CID 141466899
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
dibismuth;tris(nonanedioate)
CID 173224370
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
copper;zinc;bis(decanedioate)
CID 24880289
diazanium;decanedioate;tetrahydrate
CID 164522068

Frequently Asked Questions

What is the IUPAC name of sodium 9-sulfanylnonanoate?
The IUPAC name of sodium 9-sulfanylnonanoate (CID 175840191) is sodium 9-sulfanylnonanoate.
What is the SMILES notation for sodium 9-sulfanylnonanoate?
The canonical SMILES for sodium 9-sulfanylnonanoate is O=C([O-])CCCCCCCCS.[Na+].
What is the InChIKey of sodium 9-sulfanylnonanoate?
The InChIKey is ZZGLKJMPSIWAHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O2S.Na/c10-9(11)7-5-3-1-2-4-6-8-12;/h12H,1-8H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 9-sulfanylnonanoate?
sodium 9-sulfanylnonanoate has a molecular weight of 212.29 g/mol, XLogP of -1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-sulfanylnonanoate is sourced from PubChem (CID 175840191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).