sodium 14-methylsulfanyltetradecanoate

C15H29NaO2S — CID 102013140

IUPACsodium 14-methylsulfanyltetradecanoate
SMILESCSCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C15H30O2S.Na/c1-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15(16)17;/h2-14H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyWNKYIONENRGMMS-UHFFFAOYSA-M
MW296.45 g/mol
LogP0.78
Rot. Bonds14

About sodium 14-methylsulfanyltetradecanoate

sodium 14-methylsulfanyltetradecanoate (PubChem CID 102013140) has the molecular formula C15H29NaO2S and a molecular weight of 296.45 g/mol. Its IUPAC name is sodium 14-methylsulfanyltetradecanoate.

Molecular Properties

Compound Namesodium 14-methylsulfanyltetradecanoate
PubChem CID102013140
Molecular FormulaC15H29NaO2S
Molecular Weight296.45 g/mol
Exact Mass296.18
IUPAC Namesodium 14-methylsulfanyltetradecanoate
SMILESCSCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C15H30O2S.Na/c1-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15(16)17;/h2-14H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyWNKYIONENRGMMS-UHFFFAOYSA-M
XLogP0.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 50.78
H-Bond Donors ≤ 50
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 sodium 14-methylsulfanyltetradecanoate?
The IUPAC name of sodium 14-methylsulfanyltetradecanoate (CID 102013140) is sodium 14-methylsulfanyltetradecanoate.
What is the SMILES notation for sodium 14-methylsulfanyltetradecanoate?
The canonical SMILES for sodium 14-methylsulfanyltetradecanoate is CSCCCCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 14-methylsulfanyltetradecanoate?
The InChIKey is WNKYIONENRGMMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30O2S.Na/c1-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15(16)17;/h2-14H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 14-methylsulfanyltetradecanoate?
sodium 14-methylsulfanyltetradecanoate has a molecular weight of 296.45 g/mol, XLogP of 0.78, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 14-methylsulfanyltetradecanoate is sourced from PubChem (CID 102013140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).