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

C41H82O2S4 — CID 170331894

IUPAC4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CC)O1
InChIInChI=1S/C41H82O2S4/c1-4-7-9-11-15-21-27-33-44-38-46-35-29-23-17-13-19-25-31-41(42-37-40(6-3)43-41)32-26-20-14-18-24-30-36-47-39-45-34-28-22-16-12-10-8-5-2/h40H,4-39H2,1-3H3
InChIKeyQJOCNOBPAIVEHA-UHFFFAOYSA-N
MW735.37 g/mol
LogP15.32
Rot. Bonds39

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

4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (PubChem CID 170331894) has the molecular formula C41H82O2S4 and a molecular weight of 735.37 g/mol. Its IUPAC name is 4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.

Molecular Properties

Compound Name4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
PubChem CID170331894
Molecular FormulaC41H82O2S4
Molecular Weight735.37 g/mol
Exact Mass734.52
IUPAC Name4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CC)O1
InChIInChI=1S/C41H82O2S4/c1-4-7-9-11-15-21-27-33-44-38-46-35-29-23-17-13-19-25-31-41(42-37-40(6-3)43-41)32-26-20-14-18-24-30-36-47-39-45-34-28-22-16-12-10-8-5-2/h40H,4-39H2,1-3H3
InChIKeyQJOCNOBPAIVEHA-UHFFFAOYSA-N
XLogP15.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.37
LogP ≤ 515.32
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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Related Compounds

(3-Butoxy-6-butylsulfanyl-1-ethylsulfanyl-2-hexoxy-1-methylsulfanyl-2-pentoxy-6-pentylsulfanyl-6-propylsulfanylhexyl) thiohypofluorite
CID 152119751
(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-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
CID 11023121
2,2-Dimethyl-4-(5-methylsulfanylpentyl)-1,3-dioxolane
CID 134238844
(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
2-[2,2-Bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170331936

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The IUPAC name of 4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (CID 170331894) is 4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.
What is the SMILES notation for 4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The canonical SMILES for 4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is CCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CC)O1.
What is the InChIKey of 4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The InChIKey is QJOCNOBPAIVEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82O2S4/c1-4-7-9-11-15-21-27-33-44-38-46-35-29-23-17-13-19-25-31-41(42-37-40(6-3)43-41)32-26-20-14-18-24-30-36-47-39-45-34-28-22-16-12-10-8-5-2/h40H,4-39H2,1-3H3.
What are the key properties of 4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
4-ethyl-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane has a molecular weight of 735.37 g/mol, XLogP of 15.32, 39 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-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is sourced from PubChem (CID 170331894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).