4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one

C12H18O6S2 — CID 163913543

IUPAC4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CCSCCSCCC2COC(=O)O2)O1
InChIInChI=1S/C12H18O6S2/c13-11-15-7-9(17-11)1-3-19-5-6-20-4-2-10-8-16-12(14)18-10/h9-10H,1-8H2
InChIKeyMPQJGMRRHMZLKC-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.30
Rot. Bonds9

About 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one

4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one (PubChem CID 163913543) has the molecular formula C12H18O6S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
PubChem CID163913543
Molecular FormulaC12H18O6S2
Molecular Weight322.40 g/mol
Exact Mass322.05
IUPAC Name4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CCSCCSCCC2COC(=O)O2)O1
InChIInChI=1S/C12H18O6S2/c13-11-15-7-9(17-11)1-3-19-5-6-20-4-2-10-8-16-12(14)18-10/h9-10H,1-8H2
InChIKeyMPQJGMRRHMZLKC-UHFFFAOYSA-N
XLogP2.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one with MolForge

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Related Compounds

1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
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
4-[[Ethyl(dimethyl)-lambda4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one
CID 123197489
4,5-Bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one
CID 141401518
4-(2-Butylsulfanylethyl)-1,3-dioxolan-2-one
CID 142314857
5-[(2-Oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one
CID 154674590
5-[4-[(2-Oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one
CID 154674592
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-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one (CID 163913543) is 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one is O=C1OCC(CCSCCSCCC2COC(=O)O2)O1.
What is the InChIKey of 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one?
The InChIKey is MPQJGMRRHMZLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S2/c13-11-15-7-9(17-11)1-3-19-5-6-20-4-2-10-8-16-12(14)18-10/h9-10H,1-8H2.
What are the key properties of 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one?
4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one has a molecular weight of 322.40 g/mol, XLogP of 2.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(2-oxo-1,3-dioxolan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 163913543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).