4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one

C18H30O9S2 — CID 155926819

IUPAC4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(COCCCSCCOCCSCCCOCC2COC(=O)O2)O1
InChIInChI=1S/C18H30O9S2/c19-17-24-13-15(26-17)11-22-3-1-7-28-9-5-21-6-10-29-8-2-4-23-12-16-14-25-18(20)27-16/h15-16H,1-14H2
InChIKeyHTLBYBWXGIFEIW-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.35
Rot. Bonds18

About 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one

4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one (PubChem CID 155926819) has the molecular formula C18H30O9S2 and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one
PubChem CID155926819
Molecular FormulaC18H30O9S2
Molecular Weight454.56 g/mol
Exact Mass454.13
IUPAC Name4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(COCCCSCCOCCSCCCOCC2COC(=O)O2)O1
InChIInChI=1S/C18H30O9S2/c19-17-24-13-15(26-17)11-22-3-1-7-28-9-5-21-6-10-29-8-2-4-23-12-16-14-25-18(20)27-16/h15-16H,1-14H2
InChIKeyHTLBYBWXGIFEIW-UHFFFAOYSA-N
XLogP2.35
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
(R)-2-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
CID 139076898
4-[3-[2-[2-[2-[3-[(2-Oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one
CID 155926820
4-[2-[6-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]hexylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 90265126
3-Acetyloxybutan-2-yl acetate;propan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,4,5-tetramethyl-1,3-dithiolane
CID 91398494
4-[2-[2-[2-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethoxy]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 118476387
4-[3-[2-[2-[3-[(2-Oxo-1,3-dioxolan-4-yl)oxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxy]-1,3-dioxolan-2-one
CID 126755087
2-Ethyl-2-[1-[2-[2-[1-[(2-ethyl-4-methyl-1,3-dioxolan-2-yl)oxy]propoxy]ethylsulfanyl]-3-ethylsulfanylpropoxy]propoxy]-4-methyl-1,3-dioxolane
CID 141395041
Bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate
CID 155286898
1,3-Oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate
CID 155306701
5-[2-[2-[2-[2-[(2-Oxo-1,3-oxathiolan-5-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-1,3-oxathiolan-2-one
CID 156461844
5-[(2-Oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
CID 163810199

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one (CID 155926819) is 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one is O=C1OCC(COCCCSCCOCCSCCCOCC2COC(=O)O2)O1.
What is the InChIKey of 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one?
The InChIKey is HTLBYBWXGIFEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O9S2/c19-17-24-13-15(26-17)11-22-3-1-7-28-9-5-21-6-10-29-8-2-4-23-12-16-14-25-18(20)27-16/h15-16H,1-14H2.
What are the key properties of 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one?
4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one has a molecular weight of 454.56 g/mol, XLogP of 2.35, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-[3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propylsulfanyl]ethoxy]ethylsulfanyl]propoxymethyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 155926819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).