bis(2-ethylhexyl) 3-propylsulfanylpentanedioate

C24H46O4S — CID 20764785

IUPACbis(2-ethylhexyl) 3-propylsulfanylpentanedioate
SMILESCCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC
InChIInChI=1S/C24H46O4S/c1-6-11-13-20(9-4)18-27-23(25)16-22(29-15-8-3)17-24(26)28-19-21(10-5)14-12-7-2/h20-22H,6-19H2,1-5H3
InChIKeyMXNKQNFKIWJCLK-UHFFFAOYSA-N
MW430.70 g/mol
LogP6.80
Rot. Bonds19

About bis(2-ethylhexyl) 3-propylsulfanylpentanedioate

bis(2-ethylhexyl) 3-propylsulfanylpentanedioate (PubChem CID 20764785) has the molecular formula C24H46O4S and a molecular weight of 430.70 g/mol. Its IUPAC name is bis(2-ethylhexyl) 3-propylsulfanylpentanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 3-propylsulfanylpentanedioate
PubChem CID20764785
Molecular FormulaC24H46O4S
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Namebis(2-ethylhexyl) 3-propylsulfanylpentanedioate
SMILESCCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC
InChIInChI=1S/C24H46O4S/c1-6-11-13-20(9-4)18-27-23(25)16-22(29-15-8-3)17-24(26)28-19-21(10-5)14-12-7-2/h20-22H,6-19H2,1-5H3
InChIKeyMXNKQNFKIWJCLK-UHFFFAOYSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bis(2-ethylhexyl) 3-propylsulfanylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetic acid, 2,2'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 91160
Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 112063
1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate
CID 18335208
Bis(2-ethylhexyl) thiodivalerate
CID 14885133
5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate
CID 134986656
Tetradecyl 3-((2-((2-ethylhexyl)oxy)-2-oxoethyl)thio)propionate
CID 3022899
2-Ethylhexyl 3-(dodecylthio)propionate
CID 3022908
Dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium
CID 6453539
3-[3-(2-Ethylpentanoyloxy)propylsulfanyl]propyl 2-ethylpentanoate
CID 239662
2-[2-(2-Ethylhexanoyloxy)ethylsulfanyl]ethyl 2-ethylhexanoate
CID 13624474
Bis(2-ethylhexyl) 3-(3-amino-3-oxopropyl)sulfanylpentanedioate
CID 20764784
4-Ethylhexyl 3-[3-(4-ethylhexoxy)-3-oxopropyl]sulfanylpropanoate
CID 21564381

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 3-propylsulfanylpentanedioate?
The IUPAC name of bis(2-ethylhexyl) 3-propylsulfanylpentanedioate (CID 20764785) is bis(2-ethylhexyl) 3-propylsulfanylpentanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 3-propylsulfanylpentanedioate?
The canonical SMILES for bis(2-ethylhexyl) 3-propylsulfanylpentanedioate is CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC.
What is the InChIKey of bis(2-ethylhexyl) 3-propylsulfanylpentanedioate?
The InChIKey is MXNKQNFKIWJCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S/c1-6-11-13-20(9-4)18-27-23(25)16-22(29-15-8-3)17-24(26)28-19-21(10-5)14-12-7-2/h20-22H,6-19H2,1-5H3.
What are the key properties of bis(2-ethylhexyl) 3-propylsulfanylpentanedioate?
bis(2-ethylhexyl) 3-propylsulfanylpentanedioate has a molecular weight of 430.70 g/mol, XLogP of 6.80, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 3-propylsulfanylpentanedioate is sourced from PubChem (CID 20764785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).