[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate

C19H36O4S2 — CID 59440711

IUPAC[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate
SMILESCCC(CC)(CCC(CC)(CC)OC(=O)CSC)OC(=O)CCSC
InChIInChI=1S/C19H36O4S2/c1-7-18(8-2,22-16(20)11-14-24-5)12-13-19(9-3,10-4)23-17(21)15-25-6/h7-15H2,1-6H3
InChIKeyPLZNQJXJZJNHDP-UHFFFAOYSA-N
MW392.63 g/mol
LogP5.09
Rot. Bonds14

About [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate

[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate (PubChem CID 59440711) has the molecular formula C19H36O4S2 and a molecular weight of 392.63 g/mol. Its IUPAC name is [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate
PubChem CID59440711
Molecular FormulaC19H36O4S2
Molecular Weight392.63 g/mol
Exact Mass392.21
IUPAC Name[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate
SMILESCCC(CC)(CCC(CC)(CC)OC(=O)CSC)OC(=O)CCSC
InChIInChI=1S/C19H36O4S2/c1-7-18(8-2,22-16(20)11-14-24-5)12-13-19(9-3,10-4)23-17(21)15-25-6/h7-15H2,1-6H3
InChIKeyPLZNQJXJZJNHDP-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
CID 59440749
3-ethyloctan-3-yl butanoate
CID 154020166
3-ethylpentan-3-yl 4,4-dimethylhexanoate
CID 88590012
3-ethyloctan-3-yl hexadecanoate
CID 141194185
[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
CID 59440708
[2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate
CID 59440688
(tetraethyl-λ5-phosphanyl) 3-methylsulfanylpropanoate
CID 118645237
3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
CID 53343094
3-methylsulfanylpropanoyl hexadecaneperoxoate
CID 162488789
2-[2-[2-(3-methylsulfanylpropanoyloxy)ethoxy]ethoxy]ethyl 3-methylsulfanylpropanoate
CID 172537073
[1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate
CID 59440695
octyl 3-methylsulfanylpropanoate
CID 22981933

Frequently Asked Questions

What is the IUPAC name of [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate?
The IUPAC name of [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate (CID 59440711) is [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate.
What is the SMILES notation for [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate?
The canonical SMILES for [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate is CCC(CC)(CCC(CC)(CC)OC(=O)CSC)OC(=O)CCSC.
What is the InChIKey of [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate?
The InChIKey is PLZNQJXJZJNHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4S2/c1-7-18(8-2,22-16(20)11-14-24-5)12-13-19(9-3,10-4)23-17(21)15-25-6/h7-15H2,1-6H3.
What are the key properties of [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate?
[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate has a molecular weight of 392.63 g/mol, XLogP of 5.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate is sourced from PubChem (CID 59440711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).