6-sulfanyloctanoate

C8H15O2S- — CID 25203317

IUPAC6-sulfanyloctanoate
SMILESCCC(S)CCCCC(=O)[O-]
InChIInChI=1S/C8H16O2S/c1-2-7(11)5-3-4-6-8(9)10/h7,11H,2-6H2,1H3,(H,9,10)/p-1
InChIKeyLABZAONVGARYLS-UHFFFAOYSA-M
MW175.27 g/mol
LogP1.01
Rot. Bonds6

About 6-sulfanyloctanoate

6-sulfanyloctanoate (PubChem CID 25203317) has the molecular formula C8H15O2S- and a molecular weight of 175.27 g/mol. Its IUPAC name is 6-sulfanyloctanoate.

Molecular Properties

Compound Name6-sulfanyloctanoate
PubChem CID25203317
Molecular FormulaC8H15O2S-
Molecular Weight175.27 g/mol
Exact Mass175.08
IUPAC Name6-sulfanyloctanoate
SMILESCCC(S)CCCCC(=O)[O-]
InChIInChI=1S/C8H16O2S/c1-2-7(11)5-3-4-6-8(9)10/h7,11H,2-6H2,1H3,(H,9,10)/p-1
InChIKeyLABZAONVGARYLS-UHFFFAOYSA-M
XLogP1.01
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 51.01
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'}

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Related Compounds

5-sulfanylnonanoate
CID 20837855
9-sulfanylundecan-3-one
CID 91415833
mercury(1+);6-methylheptanoate
CID 175025687
potassium 16-methyloctadecanoate
CID 23706023
ethyl 14-sulfanylhexadecanoate
CID 91072671
tris(6-methylheptanoate);terbium(3+)
CID 175061376
6-methylheptanoate;rubidium(1+)
CID 88757744
sodium 6-propylnonanoate
CID 139616672
sodium 9-ethyloctadecanoate
CID 23382374
calcium bis(16-methylheptadecanoate)
CID 6453880
7-hydroxyoctanoate
CID 20848985
sodium 13-methyltetradecanoate
CID 44515571

Frequently Asked Questions

What is the IUPAC name of 6-sulfanyloctanoate?
The IUPAC name of 6-sulfanyloctanoate (CID 25203317) is 6-sulfanyloctanoate.
What is the SMILES notation for 6-sulfanyloctanoate?
The canonical SMILES for 6-sulfanyloctanoate is CCC(S)CCCCC(=O)[O-].
What is the InChIKey of 6-sulfanyloctanoate?
The InChIKey is LABZAONVGARYLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2S/c1-2-7(11)5-3-4-6-8(9)10/h7,11H,2-6H2,1H3,(H,9,10)/p-1.
What are the key properties of 6-sulfanyloctanoate?
6-sulfanyloctanoate has a molecular weight of 175.27 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanyloctanoate is sourced from PubChem (CID 25203317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).