6,8-bis(sulfanyl)octanoic acid

C8H16O2S2 — CID 421

IUPAC6,8-bis(sulfanyl)octanoic acid
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)
InChIKeyIZFHEQBZOYJLPK-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.25
Rot. Bonds7

About 6,8-bis(sulfanyl)octanoic acid

6,8-bis(sulfanyl)octanoic acid (PubChem CID 421) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 6,8-bis(sulfanyl)octanoic acid.

Molecular Properties

Compound Name6,8-bis(sulfanyl)octanoic acid
PubChem CID421
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name6,8-bis(sulfanyl)octanoic acid
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)
InChIKeyIZFHEQBZOYJLPK-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
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

alpha Lipoic acid
CID 864
Lipoic acid
CID 6112
(S)-lipoic acid
CID 445125
(R)-Dihydrolipoic acid
CID 9834298
11-Mercaptoundecanoic Acid
CID 543502
Dihydrolipoate
CID 5460324
12-Mercaptododecanoic acid
CID 566670
16-Mercaptohexadecanoic acid
CID 3522585
7-Mercaptoheptanoic acid
CID 3016713
11-(Butylthio)-undecanoic acid
CID 229557
12-(Ethylthio)dodecanoic acid
CID 378339
Undecanoic acid, 11-isopropylthio-
CID 3025406

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(sulfanyl)octanoic acid?
The IUPAC name of 6,8-bis(sulfanyl)octanoic acid (CID 421) is 6,8-bis(sulfanyl)octanoic acid.
What is the SMILES notation for 6,8-bis(sulfanyl)octanoic acid?
The canonical SMILES for 6,8-bis(sulfanyl)octanoic acid is O=C(O)CCCCC(S)CCS.
What is the InChIKey of 6,8-bis(sulfanyl)octanoic acid?
The InChIKey is IZFHEQBZOYJLPK-UHFFFAOYSA-N. 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).
What are the key properties of 6,8-bis(sulfanyl)octanoic acid?
6,8-bis(sulfanyl)octanoic acid has a molecular weight of 208.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(sulfanyl)octanoic acid is sourced from PubChem (CID 421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).