8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide

C27H39NO3S — CID 10253604

IUPAC8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H39NO3S/c1-3-4-19-28(2)27(31)10-8-6-5-7-9-20-32-26(23-13-17-25(30)18-14-23)21-22-11-15-24(29)16-12-22/h11-18,26,29-30H,3-10,19-21H2,1-2H3
InChIKeyFJYMJRWWIFDOSN-UHFFFAOYSA-N
MW457.68 g/mol
LogP6.71
Rot. Bonds15

About 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide

8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide (PubChem CID 10253604) has the molecular formula C27H39NO3S and a molecular weight of 457.68 g/mol. Its IUPAC name is 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide.

Molecular Properties

Compound Name8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide
PubChem CID10253604
Molecular FormulaC27H39NO3S
Molecular Weight457.68 g/mol
Exact Mass457.27
IUPAC Name8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H39NO3S/c1-3-4-19-28(2)27(31)10-8-6-5-7-9-20-32-26(23-13-17-25(30)18-14-23)21-22-11-15-24(29)16-12-22/h11-18,26,29-30H,3-10,19-21H2,1-2H3
InChIKeyFJYMJRWWIFDOSN-UHFFFAOYSA-N
XLogP6.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 56.71
H-Bond Donors ≤ 52
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 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide?
The IUPAC name of 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide (CID 10253604) is 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide.
What is the SMILES notation for 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide?
The canonical SMILES for 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide is CCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide?
The InChIKey is FJYMJRWWIFDOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3S/c1-3-4-19-28(2)27(31)10-8-6-5-7-9-20-32-26(23-13-17-25(30)18-14-23)21-22-11-15-24(29)16-12-22/h11-18,26,29-30H,3-10,19-21H2,1-2H3.
What are the key properties of 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide?
8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide has a molecular weight of 457.68 g/mol, XLogP of 6.71, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide is sourced from PubChem (CID 10253604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).