hexadecyl 6,8-bis(benzylsulfanyl)octanoate

C38H60O2S2 — CID 138472817

IUPAChexadecyl 6,8-bis(benzylsulfanyl)octanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C38H60O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-31-40-38(39)29-22-21-28-37(42-34-36-26-19-16-20-27-36)30-32-41-33-35-24-17-15-18-25-35/h15-20,24-27,37H,2-14,21-23,28-34H2,1H3
InChIKeyZWBOHPUNKQURPN-UHFFFAOYSA-N
MW613.03 g/mol
LogP12.20
Rot. Bonds28

About hexadecyl 6,8-bis(benzylsulfanyl)octanoate

hexadecyl 6,8-bis(benzylsulfanyl)octanoate (PubChem CID 138472817) has the molecular formula C38H60O2S2 and a molecular weight of 613.03 g/mol. Its IUPAC name is hexadecyl 6,8-bis(benzylsulfanyl)octanoate.

Molecular Properties

Compound Namehexadecyl 6,8-bis(benzylsulfanyl)octanoate
PubChem CID138472817
Molecular FormulaC38H60O2S2
Molecular Weight613.03 g/mol
Exact Mass612.40
IUPAC Namehexadecyl 6,8-bis(benzylsulfanyl)octanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C38H60O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-31-40-38(39)29-22-21-28-37(42-34-36-26-19-16-20-27-36)30-32-41-33-35-24-17-15-18-25-35/h15-20,24-27,37H,2-14,21-23,28-34H2,1H3
InChIKeyZWBOHPUNKQURPN-UHFFFAOYSA-N
XLogP12.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.03
LogP ≤ 512.20
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 hexadecyl 6,8-bis(benzylsulfanyl)octanoate?
The IUPAC name of hexadecyl 6,8-bis(benzylsulfanyl)octanoate (CID 138472817) is hexadecyl 6,8-bis(benzylsulfanyl)octanoate.
What is the SMILES notation for hexadecyl 6,8-bis(benzylsulfanyl)octanoate?
The canonical SMILES for hexadecyl 6,8-bis(benzylsulfanyl)octanoate is CCCCCCCCCCCCCCCCOC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of hexadecyl 6,8-bis(benzylsulfanyl)octanoate?
The InChIKey is ZWBOHPUNKQURPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-31-40-38(39)29-22-21-28-37(42-34-36-26-19-16-20-27-36)30-32-41-33-35-24-17-15-18-25-35/h15-20,24-27,37H,2-14,21-23,28-34H2,1H3.
What are the key properties of hexadecyl 6,8-bis(benzylsulfanyl)octanoate?
hexadecyl 6,8-bis(benzylsulfanyl)octanoate has a molecular weight of 613.03 g/mol, XLogP of 12.20, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 6,8-bis(benzylsulfanyl)octanoate is sourced from PubChem (CID 138472817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).