[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate

C18H34O4S2 — CID 59440749

IUPAC[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
SMILESCCC(CC)(CCC(CC)(CC)OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C18H34O4S2/c1-5-17(6-2,21-15(19)9-13-23)11-12-18(7-3,8-4)22-16(20)10-14-24/h23-24H,5-14H2,1-4H3
InChIKeyLIEUQXZVVZDKQP-UHFFFAOYSA-N
MW378.60 g/mol
LogP4.61
Rot. Bonds13

About [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate

[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate (PubChem CID 59440749) has the molecular formula C18H34O4S2 and a molecular weight of 378.60 g/mol. Its IUPAC name is [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
PubChem CID59440749
Molecular FormulaC18H34O4S2
Molecular Weight378.60 g/mol
Exact Mass378.19
IUPAC Name[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
SMILESCCC(CC)(CCC(CC)(CC)OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C18H34O4S2/c1-5-17(6-2,21-15(19)9-13-23)11-12-18(7-3,8-4)22-16(20)10-14-24/h23-24H,5-14H2,1-4H3
InChIKeyLIEUQXZVVZDKQP-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
CID 59440708
[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
CID 58616564
3-ethyloctan-3-yl butanoate
CID 154020166
[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate
CID 59440711
3-ethylpentan-3-yl 4,4-dimethylhexanoate
CID 88590012
3-ethyloctan-3-yl hexadecanoate
CID 141194185
[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
CID 59440727
3-ethyloctan-3-yl 2-sulfanylacetate
CID 57294027
CID 173393841
CID 173393841
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
ethyl 3-sulfanylpropanoate
CID 21625
3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
CID 53343094

Frequently Asked Questions

What is the IUPAC name of [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate?
The IUPAC name of [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate (CID 59440749) is [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate.
What is the SMILES notation for [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate?
The canonical SMILES for [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate is CCC(CC)(CCC(CC)(CC)OC(=O)CCS)OC(=O)CCS.
What is the InChIKey of [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate?
The InChIKey is LIEUQXZVVZDKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S2/c1-5-17(6-2,21-15(19)9-13-23)11-12-18(7-3,8-4)22-16(20)10-14-24/h23-24H,5-14H2,1-4H3.
What are the key properties of [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate?
[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate has a molecular weight of 378.60 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate is sourced from PubChem (CID 59440749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).