3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione

C12H20O4S2 — CID 123724218

IUPAC3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione
SMILESCCSCCC1OC(=O)C(CCSCC)OC1=O
InChIInChI=1S/C12H20O4S2/c1-3-17-7-5-9-11(13)16-10(12(14)15-9)6-8-18-4-2/h9-10H,3-8H2,1-2H3
InChIKeyNKANJVGMXQTYMO-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.11
Rot. Bonds8

About 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione

3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione (PubChem CID 123724218) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione
PubChem CID123724218
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione
SMILESCCSCCC1OC(=O)C(CCSCC)OC1=O
InChIInChI=1S/C12H20O4S2/c1-3-17-7-5-9-11(13)16-10(12(14)15-9)6-8-18-4-2/h9-10H,3-8H2,1-2H3
InChIKeyNKANJVGMXQTYMO-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate
CID 24749363
[(2S)-1-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate
CID 11357102
2,5-Dihydroxy-2,5-dicarbethoxy-1,4-dithiane
CID 282050
[(2R)-4-(1,3-dithian-2-yl)-3-oxobutan-2-yl] acetate
CID 101177218
Butyl 3-{[2-(acetyloxy)-3-isopropoxypropyl]sulfanyl}propanoate
CID 102524368
Ethyl 2,3-bisacetylthiopropoxyacetate
CID 3026239
3,4-Diacetoxy-1,2-bisacetylthiobutane
CID 3026264
ethyl (2S,6S)-6-methyl-1,3-oxathiane-2-carboxylate
CID 5325396
ethyl (2R,6S)-6-methyl-1,3-oxathiane-2-carboxylate
CID 5325397
[1-(2-Methyloxathian-2-yl)-2-propan-2-yloxyethyl] propanoate
CID 20577954
1,3-Bis(butanoylsulfanyl)propan-2-yl butanoate
CID 21503158
alpha(S)-Acetoxy-1,3-dithiolane-2-propanoic acid ethyl ester
CID 53664781

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione?
The IUPAC name of 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione (CID 123724218) is 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione is CCSCCC1OC(=O)C(CCSCC)OC1=O.
What is the InChIKey of 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione?
The InChIKey is NKANJVGMXQTYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-3-17-7-5-9-11(13)16-10(12(14)15-9)6-8-18-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione?
3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione has a molecular weight of 292.42 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 123724218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).