6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid

C22H28O2S2 — CID 155578804

IUPAC6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
SMILES[2H]C([2H])(CCC(CCSCc1ccccc1)SCc1ccccc1)CC(=O)O
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)/i8D2
InChIKeyZYRLHJIMTROTBO-MGVXTIMCSA-N
MW390.61 g/mol
LogP6.26
Rot. Bonds13

About 6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid

6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid (PubChem CID 155578804) has the molecular formula C22H28O2S2 and a molecular weight of 390.61 g/mol. Its IUPAC name is 6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid.

Molecular Properties

Compound Name6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
PubChem CID155578804
Molecular FormulaC22H28O2S2
Molecular Weight390.61 g/mol
Exact Mass390.17
IUPAC Name6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
SMILES[2H]C([2H])(CCC(CCSCc1ccccc1)SCc1ccccc1)CC(=O)O
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)/i8D2
InChIKeyZYRLHJIMTROTBO-MGVXTIMCSA-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 ≤ 500390.61
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

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6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
CID 155578841
CID 155578841
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
CID 25063066
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid
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2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
CID 118615180

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid?
The IUPAC name of 6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid (CID 155578804) is 6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid.
What is the SMILES notation for 6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid?
The canonical SMILES for 6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid is [2H]C([2H])(CCC(CCSCc1ccccc1)SCc1ccccc1)CC(=O)O.
What is the InChIKey of 6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid?
The InChIKey is ZYRLHJIMTROTBO-MGVXTIMCSA-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)/i8D2.
What are the key properties of 6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid?
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid has a molecular weight of 390.61 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)-3,3-dideuteriooctanoic acid is sourced from PubChem (CID 155578804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).