4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane

C34H68O3S4 — CID 166138271

IUPAC4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCOC)O1
InChIInChI=1S/C34H68O3S4/c1-4-6-18-26-38-31-40-28-20-14-10-8-12-16-23-34(36-30-33(37-34)22-25-35-3)24-17-13-9-11-15-21-29-41-32-39-27-19-7-5-2/h33H,4-32H2,1-3H3
InChIKeyWKJNKWDODRUXRE-UHFFFAOYSA-N
MW653.18 g/mol
LogP11.82
Rot. Bonds33

About 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane

4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (PubChem CID 166138271) has the molecular formula C34H68O3S4 and a molecular weight of 653.18 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.

Molecular Properties

Compound Name4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
PubChem CID166138271
Molecular FormulaC34H68O3S4
Molecular Weight653.18 g/mol
Exact Mass652.41
IUPAC Name4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCOC)O1
InChIInChI=1S/C34H68O3S4/c1-4-6-18-26-38-31-40-28-20-14-10-8-12-16-23-34(36-30-33(37-34)22-25-35-3)24-17-13-9-11-15-21-29-41-32-39-27-19-7-5-2/h33H,4-32H2,1-3H3
InChIKeyWKJNKWDODRUXRE-UHFFFAOYSA-N
XLogP11.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.18
LogP ≤ 511.82
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The IUPAC name of 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (CID 166138271) is 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.
What is the SMILES notation for 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The canonical SMILES for 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is CCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCOC)O1.
What is the InChIKey of 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The InChIKey is WKJNKWDODRUXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O3S4/c1-4-6-18-26-38-31-40-28-20-14-10-8-12-16-23-34(36-30-33(37-34)22-25-35-3)24-17-13-9-11-15-21-29-41-32-39-27-19-7-5-2/h33H,4-32H2,1-3H3.
What are the key properties of 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane has a molecular weight of 653.18 g/mol, XLogP of 11.82, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is sourced from PubChem (CID 166138271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).