1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate

C28H38O4S2 — CID 91609258

IUPAC1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate
SMILESCCCCCCCC(OC(=O)CCC(S)c1ccccc1)OC(=O)CCC(S)c1ccccc1
InChIInChI=1S/C28H38O4S2/c1-2-3-4-5-12-17-28(31-26(29)20-18-24(33)22-13-8-6-9-14-22)32-27(30)21-19-25(34)23-15-10-7-11-16-23/h6-11,13-16,24-25,28,33-34H,2-5,12,17-21H2,1H3
InChIKeyGMXYLGPQUIFBAP-UHFFFAOYSA-N
MW502.74 g/mol
LogP7.66
Rot. Bonds16

About 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate

1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate (PubChem CID 91609258) has the molecular formula C28H38O4S2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate.

Molecular Properties

Compound Name1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate
PubChem CID91609258
Molecular FormulaC28H38O4S2
Molecular Weight502.74 g/mol
Exact Mass502.22
IUPAC Name1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate
SMILESCCCCCCCC(OC(=O)CCC(S)c1ccccc1)OC(=O)CCC(S)c1ccccc1
InChIInChI=1S/C28H38O4S2/c1-2-3-4-5-12-17-28(31-26(29)20-18-24(33)22-13-8-6-9-14-22)32-27(30)21-19-25(34)23-15-10-7-11-16-23/h6-11,13-16,24-25,28,33-34H,2-5,12,17-21H2,1H3
InChIKeyGMXYLGPQUIFBAP-UHFFFAOYSA-N
XLogP7.66
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenylicosane-1-thiol;sulfuric acid
CID 88826200
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
benzhydryl hexacosanoate
CID 23119643
bis(1-phenyloctyl) carbonate
CID 67179048
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid
CID 56608272
1-acetyloxydecyl heptanoate
CID 87914473

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate?
The IUPAC name of 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate (CID 91609258) is 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate.
What is the SMILES notation for 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate?
The canonical SMILES for 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate is CCCCCCCC(OC(=O)CCC(S)c1ccccc1)OC(=O)CCC(S)c1ccccc1.
What is the InChIKey of 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate?
The InChIKey is GMXYLGPQUIFBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S2/c1-2-3-4-5-12-17-28(31-26(29)20-18-24(33)22-13-8-6-9-14-22)32-27(30)21-19-25(34)23-15-10-7-11-16-23/h6-11,13-16,24-25,28,33-34H,2-5,12,17-21H2,1H3.
What are the key properties of 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate?
1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate has a molecular weight of 502.74 g/mol, XLogP of 7.66, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate is sourced from PubChem (CID 91609258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).