propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate

C14H22O4SSe3 — CID 22899138

IUPACpropyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate
SMILESC=CCOC(=O)[Se]CC1CSCC(C[Se]C(=O)OCCC)[Se]1
InChIInChI=1S/C14H22O4SSe3/c1-3-5-17-13(15)20-9-11-7-19-8-12(22-11)10-21-14(16)18-6-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyAZEQLOIKZPNECM-UHFFFAOYSA-N
MW523.27 g/mol
LogP3.13
Rot. Bonds10

About propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate

propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate (PubChem CID 22899138) has the molecular formula C14H22O4SSe3 and a molecular weight of 523.27 g/mol. Its IUPAC name is propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate.

Molecular Properties

Compound Namepropyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate
PubChem CID22899138
Molecular FormulaC14H22O4SSe3
Molecular Weight523.27 g/mol
Exact Mass525.87
IUPAC Namepropyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate
SMILESC=CCOC(=O)[Se]CC1CSCC(C[Se]C(=O)OCCC)[Se]1
InChIInChI=1S/C14H22O4SSe3/c1-3-5-17-13(15)20-9-11-7-19-8-12(22-11)10-21-14(16)18-6-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyAZEQLOIKZPNECM-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate?
The IUPAC name of propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate (CID 22899138) is propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate.
What is the SMILES notation for propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate?
The canonical SMILES for propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate is C=CCOC(=O)[Se]CC1CSCC(C[Se]C(=O)OCCC)[Se]1.
What is the InChIKey of propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate?
The InChIKey is AZEQLOIKZPNECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4SSe3/c1-3-5-17-13(15)20-9-11-7-19-8-12(22-11)10-21-14(16)18-6-4-2/h3,11-12H,1,4-10H2,2H3.
What are the key properties of propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate?
propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate has a molecular weight of 523.27 g/mol, XLogP of 3.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate is sourced from PubChem (CID 22899138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).