1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol

C25H52O2S — CID 87829358

IUPAC1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol
SMILESCCCCCCCCCCCCSC(CCCCCCC)C(C)OC(O)CC
InChIInChI=1S/C25H52O2S/c1-5-8-10-12-13-14-15-16-18-20-22-28-24(21-19-17-11-9-6-2)23(4)27-25(26)7-3/h23-26H,5-22H2,1-4H3
InChIKeyOGLYJYLEWCMZEI-UHFFFAOYSA-N
MW416.76 g/mol
LogP8.50
Rot. Bonds22

About 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol

1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol (PubChem CID 87829358) has the molecular formula C25H52O2S and a molecular weight of 416.76 g/mol. Its IUPAC name is 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol.

Molecular Properties

Compound Name1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol
PubChem CID87829358
Molecular FormulaC25H52O2S
Molecular Weight416.76 g/mol
Exact Mass416.37
IUPAC Name1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol
SMILESCCCCCCCCCCCCSC(CCCCCCC)C(C)OC(O)CC
InChIInChI=1S/C25H52O2S/c1-5-8-10-12-13-14-15-16-18-20-22-28-24(21-19-17-11-9-6-2)23(4)27-25(26)7-3/h23-26H,5-22H2,1-4H3
InChIKeyOGLYJYLEWCMZEI-UHFFFAOYSA-N
XLogP8.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol 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 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol?
The IUPAC name of 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol (CID 87829358) is 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol.
What is the SMILES notation for 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol?
The canonical SMILES for 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol is CCCCCCCCCCCCSC(CCCCCCC)C(C)OC(O)CC.
What is the InChIKey of 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol?
The InChIKey is OGLYJYLEWCMZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2S/c1-5-8-10-12-13-14-15-16-18-20-22-28-24(21-19-17-11-9-6-2)23(4)27-25(26)7-3/h23-26H,5-22H2,1-4H3.
What are the key properties of 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol?
1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol has a molecular weight of 416.76 g/mol, XLogP of 8.50, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dodecylsulfanyldecan-2-yloxy)propan-1-ol is sourced from PubChem (CID 87829358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).