8-sulfanyloctanoate

C8H15O2S- — CID 23298464

IUPAC8-sulfanyloctanoate
SMILESO=C([O-])CCCCCCCS
InChIInChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1
InChIKeyFYEMIKRWWMYBFG-UHFFFAOYSA-M
MW175.27 g/mol
LogP1.01
Rot. Bonds7

About 8-sulfanyloctanoate

8-sulfanyloctanoate (PubChem CID 23298464) has the molecular formula C8H15O2S- and a molecular weight of 175.27 g/mol. Its IUPAC name is 8-sulfanyloctanoate.

Molecular Properties

Compound Name8-sulfanyloctanoate
PubChem CID23298464
Molecular FormulaC8H15O2S-
Molecular Weight175.27 g/mol
Exact Mass175.08
IUPAC Name8-sulfanyloctanoate
SMILESO=C([O-])CCCCCCCS
InChIInChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1
InChIKeyFYEMIKRWWMYBFG-UHFFFAOYSA-M
XLogP1.01
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 8-sulfanyloctanoate?
The IUPAC name of 8-sulfanyloctanoate (CID 23298464) is 8-sulfanyloctanoate.
What is the SMILES notation for 8-sulfanyloctanoate?
The canonical SMILES for 8-sulfanyloctanoate is O=C([O-])CCCCCCCS.
What is the InChIKey of 8-sulfanyloctanoate?
The InChIKey is FYEMIKRWWMYBFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1.
What are the key properties of 8-sulfanyloctanoate?
8-sulfanyloctanoate has a molecular weight of 175.27 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-sulfanyloctanoate is sourced from PubChem (CID 23298464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).