sodium 6,6,8-tris(methylsulfanyl)octanoate

C11H21NaO2S3 — CID 110191482

IUPACsodium 6,6,8-tris(methylsulfanyl)octanoate
SMILESCSCCC(CCCCC(=O)[O-])(SC)SC.[Na+]
InChIInChI=1S/C11H22O2S3.Na/c1-14-9-8-11(15-2,16-3)7-5-4-6-10(12)13;/h4-9H2,1-3H3,(H,12,13);/q;+1/p-1
InChIKeyKOABPIMBOYPUCN-UHFFFAOYSA-M
MW304.48 g/mol
LogP-0.52
Rot. Bonds10

About sodium 6,6,8-tris(methylsulfanyl)octanoate

sodium 6,6,8-tris(methylsulfanyl)octanoate (PubChem CID 110191482) has the molecular formula C11H21NaO2S3 and a molecular weight of 304.48 g/mol. Its IUPAC name is sodium 6,6,8-tris(methylsulfanyl)octanoate.

Molecular Properties

Compound Namesodium 6,6,8-tris(methylsulfanyl)octanoate
PubChem CID110191482
Molecular FormulaC11H21NaO2S3
Molecular Weight304.48 g/mol
Exact Mass304.06
IUPAC Namesodium 6,6,8-tris(methylsulfanyl)octanoate
SMILESCSCCC(CCCCC(=O)[O-])(SC)SC.[Na+]
InChIInChI=1S/C11H22O2S3.Na/c1-14-9-8-11(15-2,16-3)7-5-4-6-10(12)13;/h4-9H2,1-3H3,(H,12,13);/q;+1/p-1
InChIKeyKOABPIMBOYPUCN-UHFFFAOYSA-M
XLogP-0.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium 14-methylsulfanyltetradecanoate
CID 102013140
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
calcium decanedioate
CID 11637296
disodium;undecanedioate
CID 15107599
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
azanium 19,19-dimethylicosanoate
CID 141464670
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
tetrakis(7,7-dimethyloctanoate);molybdenum(4+)
CID 161322125
disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate
CID 157437948
CID 173015886
CID 173015886

Frequently Asked Questions

What is the IUPAC name of sodium 6,6,8-tris(methylsulfanyl)octanoate?
The IUPAC name of sodium 6,6,8-tris(methylsulfanyl)octanoate (CID 110191482) is sodium 6,6,8-tris(methylsulfanyl)octanoate.
What is the SMILES notation for sodium 6,6,8-tris(methylsulfanyl)octanoate?
The canonical SMILES for sodium 6,6,8-tris(methylsulfanyl)octanoate is CSCCC(CCCCC(=O)[O-])(SC)SC.[Na+].
What is the InChIKey of sodium 6,6,8-tris(methylsulfanyl)octanoate?
The InChIKey is KOABPIMBOYPUCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O2S3.Na/c1-14-9-8-11(15-2,16-3)7-5-4-6-10(12)13;/h4-9H2,1-3H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 6,6,8-tris(methylsulfanyl)octanoate?
sodium 6,6,8-tris(methylsulfanyl)octanoate has a molecular weight of 304.48 g/mol, XLogP of -0.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,6,8-tris(methylsulfanyl)octanoate is sourced from PubChem (CID 110191482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).