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

C40H80O3S4 — CID 170383456

IUPAC4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CCOC)O1
InChIInChI=1S/C40H80O3S4/c1-4-6-8-10-18-24-32-44-37-46-34-26-20-14-12-16-22-29-40(42-36-39(43-40)28-31-41-3)30-23-17-13-15-21-27-35-47-38-45-33-25-19-11-9-7-5-2/h39H,4-38H2,1-3H3
InChIKeyOOTGUHIQVOUIBD-UHFFFAOYSA-N
MW737.34 g/mol
LogP14.16
Rot. Bonds39

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

4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (PubChem CID 170383456) has the molecular formula C40H80O3S4 and a molecular weight of 737.34 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.

Molecular Properties

Compound Name4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
PubChem CID170383456
Molecular FormulaC40H80O3S4
Molecular Weight737.34 g/mol
Exact Mass736.50
IUPAC Name4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CCOC)O1
InChIInChI=1S/C40H80O3S4/c1-4-6-8-10-18-24-32-44-37-46-34-26-20-14-12-16-22-29-40(42-36-39(43-40)28-31-41-3)30-23-17-13-15-21-27-35-47-38-45-33-25-19-11-9-7-5-2/h39H,4-38H2,1-3H3
InChIKeyOOTGUHIQVOUIBD-UHFFFAOYSA-N
XLogP14.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.34
LogP ≤ 514.16
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'}

Analyze 4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane with MolForge

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Related Compounds

(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane
CID 135030978
(4R,5S)-4-[2,2-bis(ethylsulfanyl)propyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 178338224
(4R)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane
CID 162458933
2-[2,2-Bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 166138255
4-(2-Methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 166138271
2-[2,2-Bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 166138278
4-(2-Methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 166138286
2-[2,2-Bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 170331864
2-[2,2-Bis[8-(2-butylsulfanylethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170331893
4-Ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 170331894
2-[2,2-Bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170331936
2-[2,2-Bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 170331939

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The IUPAC name of 4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (CID 170383456) is 4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.
What is the SMILES notation for 4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The canonical SMILES for 4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is CCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCC)OCC(CCOC)O1.
What is the InChIKey of 4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The InChIKey is OOTGUHIQVOUIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O3S4/c1-4-6-8-10-18-24-32-44-37-46-34-26-20-14-12-16-22-29-40(42-36-39(43-40)28-31-41-3)30-23-17-13-15-21-27-35-47-38-45-33-25-19-11-9-7-5-2/h39H,4-38H2,1-3H3.
What are the key properties of 4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
4-(2-methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane has a molecular weight of 737.34 g/mol, XLogP of 14.16, 39 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-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is sourced from PubChem (CID 170383456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).