1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)

C20H38O3S2 — CID 54269658

IUPAC1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)
SMILESCCCCC(CC)COC(=S)CC(O)C(=S)OCC(CC)CCCC
InChIInChI=1S/C20H38O3S2/c1-5-9-11-16(7-3)14-22-19(24)13-18(21)20(25)23-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3
InChIKeyRJGKHWUGTYCPJB-UHFFFAOYSA-N
MW390.66 g/mol
LogP5.86
Rot. Bonds15

About 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)

1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate) (PubChem CID 54269658) has the molecular formula C20H38O3S2 and a molecular weight of 390.66 g/mol. Its IUPAC name is 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate).

Molecular Properties

Compound Name1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)
PubChem CID54269658
Molecular FormulaC20H38O3S2
Molecular Weight390.66 g/mol
Exact Mass390.23
IUPAC Name1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)
SMILESCCCCC(CC)COC(=S)CC(O)C(=S)OCC(CC)CCCC
InChIInChI=1S/C20H38O3S2/c1-5-9-11-16(7-3)14-22-19(24)13-18(21)20(25)23-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3
InChIKeyRJGKHWUGTYCPJB-UHFFFAOYSA-N
XLogP5.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)?
The IUPAC name of 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate) (CID 54269658) is 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate).
What is the SMILES notation for 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)?
The canonical SMILES for 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate) is CCCCC(CC)COC(=S)CC(O)C(=S)OCC(CC)CCCC.
What is the InChIKey of 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)?
The InChIKey is RJGKHWUGTYCPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3S2/c1-5-9-11-16(7-3)14-22-19(24)13-18(21)20(25)23-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3.
What are the key properties of 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate)?
1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate) has a molecular weight of 390.66 g/mol, XLogP of 5.86, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-bis(2-ethylhexyl) 2-hydroxybutanebis(thioate) is sourced from PubChem (CID 54269658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).