octadecyl 6,8-bis(benzylsulfanyl)octanoate

C40H64O2S2 — CID 138472814

IUPACoctadecyl 6,8-bis(benzylsulfanyl)octanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C40H64O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-33-42-40(41)31-24-23-30-39(44-36-38-28-21-18-22-29-38)32-34-43-35-37-26-19-17-20-27-37/h17-22,26-29,39H,2-16,23-25,30-36H2,1H3
InChIKeyKRXIZYLRUGAIAN-UHFFFAOYSA-N
MW641.08 g/mol
LogP12.98
Rot. Bonds30

About octadecyl 6,8-bis(benzylsulfanyl)octanoate

octadecyl 6,8-bis(benzylsulfanyl)octanoate (PubChem CID 138472814) has the molecular formula C40H64O2S2 and a molecular weight of 641.08 g/mol. Its IUPAC name is octadecyl 6,8-bis(benzylsulfanyl)octanoate.

Molecular Properties

Compound Nameoctadecyl 6,8-bis(benzylsulfanyl)octanoate
PubChem CID138472814
Molecular FormulaC40H64O2S2
Molecular Weight641.08 g/mol
Exact Mass640.43
IUPAC Nameoctadecyl 6,8-bis(benzylsulfanyl)octanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C40H64O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-33-42-40(41)31-24-23-30-39(44-36-38-28-21-18-22-29-38)32-34-43-35-37-26-19-17-20-27-37/h17-22,26-29,39H,2-16,23-25,30-36H2,1H3
InChIKeyKRXIZYLRUGAIAN-UHFFFAOYSA-N
XLogP12.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl 6,8-bis(benzylsulfanyl)octanoate?
The IUPAC name of octadecyl 6,8-bis(benzylsulfanyl)octanoate (CID 138472814) is octadecyl 6,8-bis(benzylsulfanyl)octanoate.
What is the SMILES notation for octadecyl 6,8-bis(benzylsulfanyl)octanoate?
The canonical SMILES for octadecyl 6,8-bis(benzylsulfanyl)octanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of octadecyl 6,8-bis(benzylsulfanyl)octanoate?
The InChIKey is KRXIZYLRUGAIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-33-42-40(41)31-24-23-30-39(44-36-38-28-21-18-22-29-38)32-34-43-35-37-26-19-17-20-27-37/h17-22,26-29,39H,2-16,23-25,30-36H2,1H3.
What are the key properties of octadecyl 6,8-bis(benzylsulfanyl)octanoate?
octadecyl 6,8-bis(benzylsulfanyl)octanoate has a molecular weight of 641.08 g/mol, XLogP of 12.98, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 6,8-bis(benzylsulfanyl)octanoate is sourced from PubChem (CID 138472814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).