2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione

C25H46O5S — CID 18800964

IUPAC2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione
SMILESO=C1CCCCCCCCCCCCCCCCCCC(=O)OC(CSCCO)CO1
InChIInChI=1S/C25H46O5S/c26-19-20-31-22-23-21-29-24(27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)30-23/h23,26H,1-22H2
InChIKeyVMZPZMFINRRALC-UHFFFAOYSA-N
MW458.71 g/mol
LogP6.20
Rot. Bonds4

About 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione

2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione (PubChem CID 18800964) has the molecular formula C25H46O5S and a molecular weight of 458.71 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione
PubChem CID18800964
Molecular FormulaC25H46O5S
Molecular Weight458.71 g/mol
Exact Mass458.31
IUPAC Name2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione
SMILESO=C1CCCCCCCCCCCCCCCCCCC(=O)OC(CSCCO)CO1
InChIInChI=1S/C25H46O5S/c26-19-20-31-22-23-21-29-24(27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)30-23/h23,26H,1-22H2
InChIKeyVMZPZMFINRRALC-UHFFFAOYSA-N
XLogP6.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione?
The IUPAC name of 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione (CID 18800964) is 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione.
What is the SMILES notation for 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione?
The canonical SMILES for 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione is O=C1CCCCCCCCCCCCCCCCCCC(=O)OC(CSCCO)CO1.
What is the InChIKey of 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione?
The InChIKey is VMZPZMFINRRALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O5S/c26-19-20-31-22-23-21-29-24(27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)30-23/h23,26H,1-22H2.
What are the key properties of 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione?
2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione has a molecular weight of 458.71 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione is sourced from PubChem (CID 18800964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).