6-benzylsulfanyl-8-tritylsulfanyloctanoic acid

C34H36O2S2 — CID 172760003

IUPAC6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
SMILESO=C(O)CCCCC(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SCc1ccccc1
InChIInChI=1S/C34H36O2S2/c35-33(36)24-14-13-23-32(37-27-28-15-5-1-6-16-28)25-26-38-34(29-17-7-2-8-18-29,30-19-9-3-10-20-30)31-21-11-4-12-22-31/h1-12,15-22,32H,13-14,23-27H2,(H,35,36)
InChIKeyLNZMXOAQGSTSJJ-UHFFFAOYSA-N
MW540.79 g/mol
LogP9.05
Rot. Bonds15

About 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid

6-benzylsulfanyl-8-tritylsulfanyloctanoic acid (PubChem CID 172760003) has the molecular formula C34H36O2S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid.

Molecular Properties

Compound Name6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
PubChem CID172760003
Molecular FormulaC34H36O2S2
Molecular Weight540.79 g/mol
Exact Mass540.22
IUPAC Name6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
SMILESO=C(O)CCCCC(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SCc1ccccc1
InChIInChI=1S/C34H36O2S2/c35-33(36)24-14-13-23-32(37-27-28-15-5-1-6-16-28)25-26-38-34(29-17-7-2-8-18-29,30-19-9-3-10-20-30)31-21-11-4-12-22-31/h1-12,15-22,32H,13-14,23-27H2,(H,35,36)
InChIKeyLNZMXOAQGSTSJJ-UHFFFAOYSA-N
XLogP9.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid
CID 155578732
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
CID 155578841
CID 155578841
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
sodium;6,8-bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]octanoic acid;6,8-bis[[4-[(E)-2-phenylethenyl]phenyl]methylsulfanyl]octanoate;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid
CID 161023795
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
CID 155578791
CID 155578791

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid?
The IUPAC name of 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid (CID 172760003) is 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid.
What is the SMILES notation for 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid?
The canonical SMILES for 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid is O=C(O)CCCCC(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SCc1ccccc1.
What is the InChIKey of 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid?
The InChIKey is LNZMXOAQGSTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O2S2/c35-33(36)24-14-13-23-32(37-27-28-15-5-1-6-16-28)25-26-38-34(29-17-7-2-8-18-29,30-19-9-3-10-20-30)31-21-11-4-12-22-31/h1-12,15-22,32H,13-14,23-27H2,(H,35,36).
What are the key properties of 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid?
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid has a molecular weight of 540.79 g/mol, XLogP of 9.05, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-8-tritylsulfanyloctanoic acid is sourced from PubChem (CID 172760003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).