6,8-bis(sulfanyl)octanoate

C8H15O2S2- — CID 5460324

IUPAC6,8-bis(sulfanyl)octanoate
SMILESO=C([O-])CCCCC(S)CCS
InChIInChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1
InChIKeyIZFHEQBZOYJLPK-UHFFFAOYSA-M
MW207.34 g/mol
LogP0.92
Rot. Bonds7

About 6,8-bis(sulfanyl)octanoate

6,8-bis(sulfanyl)octanoate (PubChem CID 5460324) has the molecular formula C8H15O2S2- and a molecular weight of 207.34 g/mol. Its IUPAC name is 6,8-bis(sulfanyl)octanoate.

Molecular Properties

Compound Name6,8-bis(sulfanyl)octanoate
PubChem CID5460324
Molecular FormulaC8H15O2S2-
Molecular Weight207.34 g/mol
Exact Mass207.05
IUPAC Name6,8-bis(sulfanyl)octanoate
SMILESO=C([O-])CCCCC(S)CCS
InChIInChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1
InChIKeyIZFHEQBZOYJLPK-UHFFFAOYSA-M
XLogP0.92
TPSA40.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

alpha Lipoic acid
CID 864
Lipoic acid
CID 6112
Dihydrolipoic Acid
CID 421
(S)-lipoic acid
CID 445125
(R)-Lipoate
CID 1549144
(R)-Dihydrolipoic acid
CID 9834298
11-Mercaptoundecanoic Acid
CID 543502
Npc158230
CID 5460326
12-Mercaptododecanoic acid
CID 566670
7-Mercaptoheptanoic acid
CID 3016713
Sodium thioctate
CID 23665026
Octanoic acid, 8-mercapto-
CID 156289

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(sulfanyl)octanoate?
The IUPAC name of 6,8-bis(sulfanyl)octanoate (CID 5460324) is 6,8-bis(sulfanyl)octanoate.
What is the SMILES notation for 6,8-bis(sulfanyl)octanoate?
The canonical SMILES for 6,8-bis(sulfanyl)octanoate is O=C([O-])CCCCC(S)CCS.
What is the InChIKey of 6,8-bis(sulfanyl)octanoate?
The InChIKey is IZFHEQBZOYJLPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1.
What are the key properties of 6,8-bis(sulfanyl)octanoate?
6,8-bis(sulfanyl)octanoate has a molecular weight of 207.34 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(sulfanyl)octanoate is sourced from PubChem (CID 5460324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).