2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol

C39H78O3S4 — CID 170383448

IUPAC2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
SMILESCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CCO)O1
InChIInChI=1S/C39H78O3S4/c1-3-5-7-9-17-23-31-43-36-45-33-25-19-13-11-15-21-28-39(41-35-38(42-39)27-30-40)29-22-16-12-14-20-26-34-46-37-44-32-24-18-10-8-6-4-2/h38,40H,3-37H2,1-2H3
InChIKeyHPYHFIQYPBOCNN-UHFFFAOYSA-N
MW723.32 g/mol
LogP13.51
Rot. Bonds38

About 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol

2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol (PubChem CID 170383448) has the molecular formula C39H78O3S4 and a molecular weight of 723.32 g/mol. Its IUPAC name is 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
PubChem CID170383448
Molecular FormulaC39H78O3S4
Molecular Weight723.32 g/mol
Exact Mass722.48
IUPAC Name2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
SMILESCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CCO)O1
InChIInChI=1S/C39H78O3S4/c1-3-5-7-9-17-23-31-43-36-45-33-25-19-13-11-15-21-28-39(41-35-38(42-39)27-30-40)29-22-16-12-14-20-26-34-46-37-44-32-24-18-10-8-6-4-2/h38,40H,3-37H2,1-2H3
InChIKeyHPYHFIQYPBOCNN-UHFFFAOYSA-N
XLogP13.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.32
LogP ≤ 513.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol 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-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol (CID 170383448) is 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol is CCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CCO)O1.
What is the InChIKey of 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
The InChIKey is HPYHFIQYPBOCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O3S4/c1-3-5-7-9-17-23-31-43-36-45-33-25-19-13-11-15-21-28-39(41-35-38(42-39)27-30-40)29-22-16-12-14-20-26-34-46-37-44-32-24-18-10-8-6-4-2/h38,40H,3-37H2,1-2H3.
What are the key properties of 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol has a molecular weight of 723.32 g/mol, XLogP of 13.51, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 170383448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).