4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane

C39H78O2S4 — CID 170331945

IUPAC4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CC)O1
InChIInChI=1S/C39H78O2S4/c1-4-7-9-11-19-25-31-42-36-44-33-27-21-15-13-17-23-29-39(40-35-38(6-3)41-39)30-24-18-14-16-22-28-34-45-37-43-32-26-20-12-10-8-5-2/h38H,4-37H2,1-3H3
InChIKeyVDUSPQXQYZZATK-UHFFFAOYSA-N
MW707.32 g/mol
LogP14.54
Rot. Bonds37

About 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane

4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (PubChem CID 170331945) has the molecular formula C39H78O2S4 and a molecular weight of 707.32 g/mol. Its IUPAC name is 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.

Molecular Properties

Compound Name4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
PubChem CID170331945
Molecular FormulaC39H78O2S4
Molecular Weight707.32 g/mol
Exact Mass706.49
IUPAC Name4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CC)O1
InChIInChI=1S/C39H78O2S4/c1-4-7-9-11-19-25-31-42-36-44-33-27-21-15-13-17-23-29-39(40-35-38(6-3)41-39)30-24-18-14-16-22-28-34-45-37-43-32-26-20-12-10-8-5-2/h38H,4-37H2,1-3H3
InChIKeyVDUSPQXQYZZATK-UHFFFAOYSA-N
XLogP14.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.32
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The IUPAC name of 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (CID 170331945) is 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.
What is the SMILES notation for 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The canonical SMILES for 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is CCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CC)O1.
What is the InChIKey of 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The InChIKey is VDUSPQXQYZZATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O2S4/c1-4-7-9-11-19-25-31-42-36-44-33-27-21-15-13-17-23-29-39(40-35-38(6-3)41-39)30-24-18-14-16-22-28-34-45-37-43-32-26-20-12-10-8-5-2/h38H,4-37H2,1-3H3.
What are the key properties of 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane has a molecular weight of 707.32 g/mol, XLogP of 14.54, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is sourced from PubChem (CID 170331945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).