14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol

C40H66S4 — CID 173459662

IUPAC14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol
SMILESSCCCCCCCCCCCCC(S)C(CCCCCCCCCCCCS)(c1ccccc1)C(CS)c1ccccc1
InChIInChI=1S/C40H66S4/c41-33-25-15-11-7-3-1-5-9-13-23-31-39(44)40(37-29-21-18-22-30-37,38(35-43)36-27-19-17-20-28-36)32-24-14-10-6-2-4-8-12-16-26-34-42/h17-22,27-30,38-39,41-44H,1-16,23-26,31-35H2
InChIKeyZGNFSDYWBRAQSR-UHFFFAOYSA-N
MW675.24 g/mol
LogP13.38
Rot. Bonds29

About 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol

14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol (PubChem CID 173459662) has the molecular formula C40H66S4 and a molecular weight of 675.24 g/mol. Its IUPAC name is 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol.

Molecular Properties

Compound Name14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol
PubChem CID173459662
Molecular FormulaC40H66S4
Molecular Weight675.24 g/mol
Exact Mass674.40
IUPAC Name14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol
SMILESSCCCCCCCCCCCCC(S)C(CCCCCCCCCCCCS)(c1ccccc1)C(CS)c1ccccc1
InChIInChI=1S/C40H66S4/c41-33-25-15-11-7-3-1-5-9-13-23-31-39(44)40(37-29-21-18-22-30-37,38(35-43)36-27-19-17-20-28-36)32-24-14-10-6-2-4-8-12-16-26-34-42/h17-22,27-30,38-39,41-44H,1-16,23-26,31-35H2
InChIKeyZGNFSDYWBRAQSR-UHFFFAOYSA-N
XLogP13.38
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.24
LogP ≤ 513.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol?
The IUPAC name of 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol (CID 173459662) is 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol.
What is the SMILES notation for 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol?
The canonical SMILES for 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol is SCCCCCCCCCCCCC(S)C(CCCCCCCCCCCCS)(c1ccccc1)C(CS)c1ccccc1.
What is the InChIKey of 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol?
The InChIKey is ZGNFSDYWBRAQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66S4/c41-33-25-15-11-7-3-1-5-9-13-23-31-39(44)40(37-29-21-18-22-30-37,38(35-43)36-27-19-17-20-28-36)32-24-14-10-6-2-4-8-12-16-26-34-42/h17-22,27-30,38-39,41-44H,1-16,23-26,31-35H2.
What are the key properties of 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol?
14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol has a molecular weight of 675.24 g/mol, XLogP of 13.38, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol is sourced from PubChem (CID 173459662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).