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

C34H68O3S4 — CID 170383348

IUPAC2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane
SMILESCCCCSCCSCCCCCCCCC1(CCCCCCCCSCCSCCCC)OCC(CCOC)O1
InChIInChI=1S/C34H68O3S4/c1-4-6-24-38-28-30-40-26-18-14-10-8-12-16-21-34(36-32-33(37-34)20-23-35-3)22-17-13-9-11-15-19-27-41-31-29-39-25-7-5-2/h33H,4-32H2,1-3H3
InChIKeyXEZLAQASARRQQP-UHFFFAOYSA-N
MW653.18 g/mol
LogP11.13
Rot. Bonds33

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

2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane (PubChem CID 170383348) has the molecular formula C34H68O3S4 and a molecular weight of 653.18 g/mol. Its IUPAC name is 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane
PubChem CID170383348
Molecular FormulaC34H68O3S4
Molecular Weight653.18 g/mol
Exact Mass652.41
IUPAC Name2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane
SMILESCCCCSCCSCCCCCCCCC1(CCCCCCCCSCCSCCCC)OCC(CCOC)O1
InChIInChI=1S/C34H68O3S4/c1-4-6-24-38-28-30-40-26-18-14-10-8-12-16-21-34(36-32-33(37-34)20-23-35-3)22-17-13-9-11-15-19-27-41-31-29-39-25-7-5-2/h33H,4-32H2,1-3H3
InChIKeyXEZLAQASARRQQP-UHFFFAOYSA-N
XLogP11.13
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 ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane?
The IUPAC name of 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane (CID 170383348) is 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane is CCCCSCCSCCCCCCCCC1(CCCCCCCCSCCSCCCC)OCC(CCOC)O1.
What is the InChIKey of 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane?
The InChIKey is XEZLAQASARRQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O3S4/c1-4-6-24-38-28-30-40-26-18-14-10-8-12-16-21-34(36-32-33(37-34)20-23-35-3)22-17-13-9-11-15-19-27-41-31-29-39-25-7-5-2/h33H,4-32H2,1-3H3.
What are the key properties of 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane?
2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane has a molecular weight of 653.18 g/mol, XLogP of 11.13, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane is sourced from PubChem (CID 170383348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).