6,8-bis(benzylsulfanyl)octanoic acid

C22H28O2S2 — CID 24770514

IUPAC6,8-bis(benzylsulfanyl)octanoic acid
SMILESO=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
InChIKeyZYRLHJIMTROTBO-UHFFFAOYSA-N
MW388.60 g/mol
LogP6.26
Rot. Bonds13

About 6,8-bis(benzylsulfanyl)octanoic acid

6,8-bis(benzylsulfanyl)octanoic acid (PubChem CID 24770514) has the molecular formula C22H28O2S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 6,8-bis(benzylsulfanyl)octanoic acid.

Molecular Properties

Compound Name6,8-bis(benzylsulfanyl)octanoic acid
PubChem CID24770514
Molecular FormulaC22H28O2S2
Molecular Weight388.60 g/mol
Exact Mass388.15
IUPAC Name6,8-bis(benzylsulfanyl)octanoic acid
SMILESO=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
InChIKeyZYRLHJIMTROTBO-UHFFFAOYSA-N
XLogP6.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzenepropanoic acid, alpha-(phenylmethyl)-
CID 64800
2,2'-Sulfanediylbis(phenylacetic acid)
CID 269264
2-Thiomethyl-3-Phenylpropanoic Acid
CID 5287850
3-[(Triphenylmethyl)sulfanyl]propanoic acid
CID 262767
3-Phenyl-2-sulfanylpropanoic acid
CID 4702
2-Benzyl-3-mercaptopropanoic acid
CID 194327
2,2-Diphenyl-4-mercapto-butyric acid
CID 52416
2-Benzyl-5-sulfanylpentanoic acid
CID 9920926
(R)-2-Benzoylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9928934
3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
(R)-3-Biphenyl-4-yl-2-mercapto-propionic acid
CID 9816592
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
CID 9868007

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzylsulfanyl)octanoic acid?
The IUPAC name of 6,8-bis(benzylsulfanyl)octanoic acid (CID 24770514) is 6,8-bis(benzylsulfanyl)octanoic acid.
What is the SMILES notation for 6,8-bis(benzylsulfanyl)octanoic acid?
The canonical SMILES for 6,8-bis(benzylsulfanyl)octanoic acid is O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 6,8-bis(benzylsulfanyl)octanoic acid?
The InChIKey is ZYRLHJIMTROTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24).
What are the key properties of 6,8-bis(benzylsulfanyl)octanoic acid?
6,8-bis(benzylsulfanyl)octanoic acid has a molecular weight of 388.60 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(benzylsulfanyl)octanoic acid is sourced from PubChem (CID 24770514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).