[1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate

C32H36O4S2Se — CID 71662703

IUPAC[1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate
SMILESCCCCC1CC([Se]c2ccccc2)(C(CCC(Sc2ccccc2)Sc2ccccc2)OC(C)=O)C(=O)O1
InChIInChI=1S/C32H36O4S2Se/c1-3-4-14-25-23-32(31(34)36-25,39-28-19-12-7-13-20-28)29(35-24(2)33)21-22-30(37-26-15-8-5-9-16-26)38-27-17-10-6-11-18-27/h5-13,15-20,25,29-30H,3-4,14,21-23H2,1-2H3
InChIKeyNXFXVEFUEDRDHP-UHFFFAOYSA-N
MW627.73 g/mol
LogP7.30
Rot. Bonds14

About [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate

[1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate (PubChem CID 71662703) has the molecular formula C32H36O4S2Se and a molecular weight of 627.73 g/mol. Its IUPAC name is [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate.

Molecular Properties

Compound Name[1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate
PubChem CID71662703
Molecular FormulaC32H36O4S2Se
Molecular Weight627.73 g/mol
Exact Mass628.12
IUPAC Name[1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate
SMILESCCCCC1CC([Se]c2ccccc2)(C(CCC(Sc2ccccc2)Sc2ccccc2)OC(C)=O)C(=O)O1
InChIInChI=1S/C32H36O4S2Se/c1-3-4-14-25-23-32(31(34)36-25,39-28-19-12-7-13-20-28)29(35-24(2)33)21-22-30(37-26-15-8-5-9-16-26)38-27-17-10-6-11-18-27/h5-13,15-20,25,29-30H,3-4,14,21-23H2,1-2H3
InChIKeyNXFXVEFUEDRDHP-UHFFFAOYSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate?
The IUPAC name of [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate (CID 71662703) is [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate.
What is the SMILES notation for [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate?
The canonical SMILES for [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate is CCCCC1CC([Se]c2ccccc2)(C(CCC(Sc2ccccc2)Sc2ccccc2)OC(C)=O)C(=O)O1.
What is the InChIKey of [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate?
The InChIKey is NXFXVEFUEDRDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O4S2Se/c1-3-4-14-25-23-32(31(34)36-25,39-28-19-12-7-13-20-28)29(35-24(2)33)21-22-30(37-26-15-8-5-9-16-26)38-27-17-10-6-11-18-27/h5-13,15-20,25,29-30H,3-4,14,21-23H2,1-2H3.
What are the key properties of [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate?
[1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate has a molecular weight of 627.73 g/mol, XLogP of 7.30, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-butyl-2-oxo-3-phenylselanyloxolan-3-yl)-4,4-bis(phenylsulfanyl)butyl] acetate is sourced from PubChem (CID 71662703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).