[3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate

C24H42N2O6S3 — CID 15144534

IUPAC[3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(O)CSc1nnc(SCC(O)COC(=O)C(CC)CCCC)s1
InChIInChI=1S/C24H42N2O6S3/c1-5-9-11-17(7-3)21(29)31-13-19(27)15-33-23-25-26-24(35-23)34-16-20(28)14-32-22(30)18(8-4)12-10-6-2/h17-20,27-28H,5-16H2,1-4H3
InChIKeyKEJJQGUMUYUUBB-UHFFFAOYSA-N
MW550.81 g/mol
LogP4.96
Rot. Bonds20

About [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate

[3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate (PubChem CID 15144534) has the molecular formula C24H42N2O6S3 and a molecular weight of 550.81 g/mol. Its IUPAC name is [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate
PubChem CID15144534
Molecular FormulaC24H42N2O6S3
Molecular Weight550.81 g/mol
Exact Mass550.22
IUPAC Name[3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(O)CSc1nnc(SCC(O)COC(=O)C(CC)CCCC)s1
InChIInChI=1S/C24H42N2O6S3/c1-5-9-11-17(7-3)21(29)31-13-19(27)15-33-23-25-26-24(35-23)34-16-20(28)14-32-22(30)18(8-4)12-10-6-2/h17-20,27-28H,5-16H2,1-4H3
InChIKeyKEJJQGUMUYUUBB-UHFFFAOYSA-N
XLogP4.96
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate?
The IUPAC name of [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate (CID 15144534) is [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate.
What is the SMILES notation for [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate?
The canonical SMILES for [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(O)CSc1nnc(SCC(O)COC(=O)C(CC)CCCC)s1.
What is the InChIKey of [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate?
The InChIKey is KEJJQGUMUYUUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O6S3/c1-5-9-11-17(7-3)21(29)31-13-19(27)15-33-23-25-26-24(35-23)34-16-20(28)14-32-22(30)18(8-4)12-10-6-2/h17-20,27-28H,5-16H2,1-4H3.
What are the key properties of [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate?
[3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate has a molecular weight of 550.81 g/mol, XLogP of 4.96, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate is sourced from PubChem (CID 15144534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).