4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one

C18H30O7S2 — CID 164799642

IUPAC4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CSCCCCCOCCCCCSCC2COC(=O)O2)O1
InChIInChI=1S/C18H30O7S2/c19-17-22-11-15(24-17)13-26-9-5-1-3-7-21-8-4-2-6-10-27-14-16-12-23-18(20)25-16/h15-16H,1-14H2
InChIKeyUQQUFUDLIZPXSU-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.88
Rot. Bonds16

About 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one

4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one (PubChem CID 164799642) has the molecular formula C18H30O7S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one
PubChem CID164799642
Molecular FormulaC18H30O7S2
Molecular Weight422.57 g/mol
Exact Mass422.14
IUPAC Name4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CSCCCCCOCCCCCSCC2COC(=O)O2)O1
InChIInChI=1S/C18H30O7S2/c19-17-22-11-15(24-17)13-26-9-5-1-3-7-21-8-4-2-6-10-27-14-16-12-23-18(20)25-16/h15-16H,1-14H2
InChIKeyUQQUFUDLIZPXSU-UHFFFAOYSA-N
XLogP3.88
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one with MolForge

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Related Compounds

4-[Bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
CID 268838
(4R,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11267692
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11782662
1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
(4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11035088
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
4-[4-[2-[4-(2-Oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one
CID 101093537
4-[2-[2-[2-[2-(2-Oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethoxy]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 118476387
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
CID 118885693
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one (CID 164799642) is 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one is O=C1OCC(CSCCCCCOCCCCCSCC2COC(=O)O2)O1.
What is the InChIKey of 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one?
The InChIKey is UQQUFUDLIZPXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O7S2/c19-17-22-11-15(24-17)13-26-9-5-1-3-7-21-8-4-2-6-10-27-14-16-12-23-18(20)25-16/h15-16H,1-14H2.
What are the key properties of 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one?
4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one has a molecular weight of 422.57 g/mol, XLogP of 3.88, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[(2-oxo-1,3-dioxolan-4-yl)methylsulfanyl]pentoxy]pentylsulfanylmethyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 164799642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).