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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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
(4S)-2,2-dimethyl-4-(8-octylsulfanyloctoxymethyl)-1,3-dioxolane;(2R)-3-(8-octylsulfanyloctoxy)propane-1,2-diol
CID 160445856
(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

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).