2,8-bis(sulfanyl)octanoate

C8H15O2S2- — CID 23298468

IUPAC2,8-bis(sulfanyl)octanoate
SMILESO=C([O-])C(S)CCCCCCS
InChIInChI=1S/C8H16O2S2/c9-8(10)7(12)5-3-1-2-4-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1
InChIKeyAKFAIADXMBAEET-UHFFFAOYSA-M
MW207.34 g/mol
LogP0.92
Rot. Bonds7

About 2,8-bis(sulfanyl)octanoate

2,8-bis(sulfanyl)octanoate (PubChem CID 23298468) has the molecular formula C8H15O2S2- and a molecular weight of 207.34 g/mol. Its IUPAC name is 2,8-bis(sulfanyl)octanoate.

Molecular Properties

Compound Name2,8-bis(sulfanyl)octanoate
PubChem CID23298468
Molecular FormulaC8H15O2S2-
Molecular Weight207.34 g/mol
Exact Mass207.05
IUPAC Name2,8-bis(sulfanyl)octanoate
SMILESO=C([O-])C(S)CCCCCCS
InChIInChI=1S/C8H16O2S2/c9-8(10)7(12)5-3-1-2-4-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1
InChIKeyAKFAIADXMBAEET-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

CID 160996174
CID 160996174
2-sulfanylheptanoate
CID 22594709
dimethyltin(2+);bis(8-methyl-2-sulfanylnonanoate)
CID 22483602
antimony(5+);pentakis(2-sulfanylhexanoate)
CID 173438016
bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide
CID 23056139
2-(6-sulfanylhexyl)propanedioic acid
CID 87624256
azanium 4-hydroxy-2-sulfanylbutanoate
CID 139931413
nonane-1,8-dithiol
CID 151049978
calcium;dodecane-1-thiol;carbonate
CID 175411308
decane-1-thiol acetate
CID 22212628
5,10-bis(sulfanyl)decanoic acid
CID 87537400
10-methylundecane-1-thiol
CID 18538216

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(sulfanyl)octanoate?
The IUPAC name of 2,8-bis(sulfanyl)octanoate (CID 23298468) is 2,8-bis(sulfanyl)octanoate.
What is the SMILES notation for 2,8-bis(sulfanyl)octanoate?
The canonical SMILES for 2,8-bis(sulfanyl)octanoate is O=C([O-])C(S)CCCCCCS.
What is the InChIKey of 2,8-bis(sulfanyl)octanoate?
The InChIKey is AKFAIADXMBAEET-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2S2/c9-8(10)7(12)5-3-1-2-4-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1.
What are the key properties of 2,8-bis(sulfanyl)octanoate?
2,8-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 2,8-bis(sulfanyl)octanoate is sourced from PubChem (CID 23298468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).