[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate

C22H42O4S2 — CID 59440708

IUPAC[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
SMILESCCC(CC)(CCCCCCC(CC)(CC)OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C22H42O4S2/c1-5-21(6-2,25-19(23)13-17-27)15-11-9-10-12-16-22(7-3,8-4)26-20(24)14-18-28/h27-28H,5-18H2,1-4H3
InChIKeyVYGXNDKNOYDOKR-UHFFFAOYSA-N
MW434.71 g/mol
LogP6.17
Rot. Bonds17

About [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate

[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate (PubChem CID 59440708) has the molecular formula C22H42O4S2 and a molecular weight of 434.71 g/mol. Its IUPAC name is [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
PubChem CID59440708
Molecular FormulaC22H42O4S2
Molecular Weight434.71 g/mol
Exact Mass434.25
IUPAC Name[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate
SMILESCCC(CC)(CCCCCCC(CC)(CC)OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C22H42O4S2/c1-5-21(6-2,25-19(23)13-17-27)15-11-9-10-12-16-22(7-3,8-4)26-20(24)14-18-28/h27-28H,5-18H2,1-4H3
InChIKeyVYGXNDKNOYDOKR-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
CID 59440749
3-ethyloctan-3-yl hexadecanoate
CID 141194185
3-ethyloctan-3-yl butanoate
CID 154020166
3-ethyloctan-3-yl 2-sulfanylacetate
CID 57294027
CID 173393841
CID 173393841
[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
CID 58616564
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
3-ethylpentan-3-yl 4,4-dimethylhexanoate
CID 88590012
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
CID 59440727

Frequently Asked Questions

What is the IUPAC name of [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate?
The IUPAC name of [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate (CID 59440708) is [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate.
What is the SMILES notation for [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate?
The canonical SMILES for [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate is CCC(CC)(CCCCCCC(CC)(CC)OC(=O)CCS)OC(=O)CCS.
What is the InChIKey of [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate?
The InChIKey is VYGXNDKNOYDOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4S2/c1-5-21(6-2,25-19(23)13-17-27)15-11-9-10-12-16-22(7-3,8-4)26-20(24)14-18-28/h27-28H,5-18H2,1-4H3.
What are the key properties of [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate?
[3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate has a molecular weight of 434.71 g/mol, XLogP of 6.17, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,10-diethyl-10-(3-sulfanylpropanoyloxy)dodecan-3-yl] 3-sulfanylpropanoate is sourced from PubChem (CID 59440708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).