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

C14H20O4SSe3 — CID 59909010

IUPACprop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate
SMILESC=CCOC(=O)[Se]CC1CSCC(C[Se]C(=O)OCC=C)[Se]1
InChIInChI=1S/C14H20O4SSe3/c1-3-5-17-13(15)20-9-11-7-19-8-12(22-11)10-21-14(16)18-6-4-2/h3-4,11-12H,1-2,5-10H2
InChIKeyUGSQYRDLIBZZCR-UHFFFAOYSA-N
MW521.26 g/mol
LogP2.90
Rot. Bonds10

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

prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate (PubChem CID 59909010) has the molecular formula C14H20O4SSe3 and a molecular weight of 521.26 g/mol. Its IUPAC name is prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate.

Molecular Properties

Compound Nameprop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate
PubChem CID59909010
Molecular FormulaC14H20O4SSe3
Molecular Weight521.26 g/mol
Exact Mass523.86
IUPAC Nameprop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate
SMILESC=CCOC(=O)[Se]CC1CSCC(C[Se]C(=O)OCC=C)[Se]1
InChIInChI=1S/C14H20O4SSe3/c1-3-5-17-13(15)20-9-11-7-19-8-12(22-11)10-21-14(16)18-6-4-2/h3-4,11-12H,1-2,5-10H2
InChIKeyUGSQYRDLIBZZCR-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.26
LogP ≤ 52.90
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 prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate?
The IUPAC name of prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate (CID 59909010) is prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate.
What is the SMILES notation for prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate?
The canonical SMILES for prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate is C=CCOC(=O)[Se]CC1CSCC(C[Se]C(=O)OCC=C)[Se]1.
What is the InChIKey of prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate?
The InChIKey is UGSQYRDLIBZZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4SSe3/c1-3-5-17-13(15)20-9-11-7-19-8-12(22-11)10-21-14(16)18-6-4-2/h3-4,11-12H,1-2,5-10H2.
What are the key properties of prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate?
prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate has a molecular weight of 521.26 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl [5-(prop-2-enoxycarbonylselanylmethyl)-1,4-thiaselenan-3-yl]methylselanylformate is sourced from PubChem (CID 59909010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).