(6R)-6,8-bis(benzylsulfanyl)octanoic acid

C22H28O2S2 — CID 76956685

IUPAC(6R)-6,8-bis(benzylsulfanyl)octanoic acid
SMILESO=C(O)CCCC[C@H](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)/t21-/m1/s1
InChIKeyZYRLHJIMTROTBO-OAQYLSRUSA-N
MW388.60 g/mol
LogP6.26
Rot. Bonds13

About (6R)-6,8-bis(benzylsulfanyl)octanoic acid

(6R)-6,8-bis(benzylsulfanyl)octanoic acid (PubChem CID 76956685) has the molecular formula C22H28O2S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is (6R)-6,8-bis(benzylsulfanyl)octanoic acid.

Molecular Properties

Compound Name(6R)-6,8-bis(benzylsulfanyl)octanoic acid
PubChem CID76956685
Molecular FormulaC22H28O2S2
Molecular Weight388.60 g/mol
Exact Mass388.15
IUPAC Name(6R)-6,8-bis(benzylsulfanyl)octanoic acid
SMILESO=C(O)CCCC[C@H](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)/t21-/m1/s1
InChIKeyZYRLHJIMTROTBO-OAQYLSRUSA-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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Frequently Asked Questions

What is the IUPAC name of (6R)-6,8-bis(benzylsulfanyl)octanoic acid?
The IUPAC name of (6R)-6,8-bis(benzylsulfanyl)octanoic acid (CID 76956685) is (6R)-6,8-bis(benzylsulfanyl)octanoic acid.
What is the SMILES notation for (6R)-6,8-bis(benzylsulfanyl)octanoic acid?
The canonical SMILES for (6R)-6,8-bis(benzylsulfanyl)octanoic acid is O=C(O)CCCC[C@H](CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of (6R)-6,8-bis(benzylsulfanyl)octanoic acid?
The InChIKey is ZYRLHJIMTROTBO-OAQYLSRUSA-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)/t21-/m1/s1.
What are the key properties of (6R)-6,8-bis(benzylsulfanyl)octanoic acid?
(6R)-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 (6R)-6,8-bis(benzylsulfanyl)octanoic acid is sourced from PubChem (CID 76956685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).