6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid

C22H28O4S2 — CID 155578732

IUPAC6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid
SMILESO=C(O)CCCCC(CCSC(O)(O)c1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H28O4S2/c23-21(24)14-8-7-13-20(27-17-18-9-3-1-4-10-18)15-16-28-22(25,26)19-11-5-2-6-12-19/h1-6,9-12,20,25-26H,7-8,13-17H2,(H,23,24)
InChIKeyOCYMCKFTEARWEC-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.85
Rot. Bonds13

About 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid

6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid (PubChem CID 155578732) has the molecular formula C22H28O4S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid.

Molecular Properties

Compound Name6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid
PubChem CID155578732
Molecular FormulaC22H28O4S2
Molecular Weight420.60 g/mol
Exact Mass420.14
IUPAC Name6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid
SMILESO=C(O)CCCCC(CCSC(O)(O)c1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H28O4S2/c23-21(24)14-8-7-13-20(27-17-18-9-3-1-4-10-18)15-16-28-22(25,26)19-11-5-2-6-12-19/h1-6,9-12,20,25-26H,7-8,13-17H2,(H,23,24)
InChIKeyOCYMCKFTEARWEC-UHFFFAOYSA-N
XLogP4.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid?
The IUPAC name of 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid (CID 155578732) is 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid.
What is the SMILES notation for 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid?
The canonical SMILES for 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid is O=C(O)CCCCC(CCSC(O)(O)c1ccccc1)SCc1ccccc1.
What is the InChIKey of 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid?
The InChIKey is OCYMCKFTEARWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S2/c23-21(24)14-8-7-13-20(27-17-18-9-3-1-4-10-18)15-16-28-22(25,26)19-11-5-2-6-12-19/h1-6,9-12,20,25-26H,7-8,13-17H2,(H,23,24).
What are the key properties of 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid?
6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid has a molecular weight of 420.60 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid is sourced from PubChem (CID 155578732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).