2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate

C12H18O8S4 — CID 567214

IUPAC2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate
SMILESCOC(=O)SSCCC(=O)OCCOC(=O)CCSSC(=O)OC
InChIInChI=1S/C12H18O8S4/c1-17-11(15)23-21-7-3-9(13)19-5-6-20-10(14)4-8-22-24-12(16)18-2/h3-8H2,1-2H3
InChIKeyLTXKOZVGHPPDJW-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.15
Rot. Bonds11

About 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate

2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate (PubChem CID 567214) has the molecular formula C12H18O8S4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate.

Molecular Properties

Compound Name2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate
PubChem CID567214
Molecular FormulaC12H18O8S4
Molecular Weight418.54 g/mol
Exact Mass417.99
IUPAC Name2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate
SMILESCOC(=O)SSCCC(=O)OCCOC(=O)CCSSC(=O)OC
InChIInChI=1S/C12H18O8S4/c1-17-11(15)23-21-7-3-9(13)19-5-6-20-10(14)4-8-22-24-12(16)18-2/h3-8H2,1-2H3
InChIKeyLTXKOZVGHPPDJW-UHFFFAOYSA-N
XLogP3.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Ethylene bis(3-mercaptopropionate)
CID 89735
Ethylene glycol, ((dibutylstannylene)dithio)diacetate
CID 9575995
Propanoic acid, 3,3'-dithiobis-, 1,1'-diethyl ester
CID 74161
Propanoic acid, 3-mercapto-, 1,1'-[oxybis(2,1-ethanediyloxy-2,1-ethanediyl)] ester
CID 111689
8-Oxa-3,5-dithia-4-stannaundecan-1-ol, 4,4-dimethyl-9-oxo-, 1-propanoate
CID 9576330
Dibutyl 3,3'-dithiobispropionate
CID 86149409
Ethyl propionate, 2,2'-dithiobis-
CID 238994
Dibutyl(oxo)tin;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
CID 6455799
Diantimony(3+) triethylene hexakis(sulphidoacetate)
CID 44149043
Ethylene bis(((8-butyl-5,11-dioxo-1,4-dioxa-7,9-dithia-8-stannacycloundec-8-yl)thio)acetate)
CID 44153963
Methane;bis(2-propanoyloxyethanethiolate);tin(2+)
CID 101530405
CID 101647330
CID 101647330

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate?
The IUPAC name of 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate (CID 567214) is 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate.
What is the SMILES notation for 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate?
The canonical SMILES for 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate is COC(=O)SSCCC(=O)OCCOC(=O)CCSSC(=O)OC.
What is the InChIKey of 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate?
The InChIKey is LTXKOZVGHPPDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8S4/c1-17-11(15)23-21-7-3-9(13)19-5-6-20-10(14)4-8-22-24-12(16)18-2/h3-8H2,1-2H3.
What are the key properties of 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate?
2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate has a molecular weight of 418.54 g/mol, XLogP of 3.15, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxycarbonyldisulfanyl)propanoyloxy]ethyl 3-(methoxycarbonyldisulfanyl)propanoate is sourced from PubChem (CID 567214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).