S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate

C10H14O2S2Se — CID 22899080

IUPACS-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate
SMILESC=CC(=O)SCC[Se]CCSC(=O)C=C
InChIInChI=1S/C10H14O2S2Se/c1-3-9(11)13-5-7-15-8-6-14-10(12)4-2/h3-4H,1-2,5-8H2
InChIKeyBNCCTHHVKFJYAC-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.42
Rot. Bonds8

About S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate

S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate (PubChem CID 22899080) has the molecular formula C10H14O2S2Se and a molecular weight of 309.31 g/mol. Its IUPAC name is S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate
PubChem CID22899080
Molecular FormulaC10H14O2S2Se
Molecular Weight309.31 g/mol
Exact Mass309.96
IUPAC NameS-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate
SMILESC=CC(=O)SCC[Se]CCSC(=O)C=C
InChIInChI=1S/C10H14O2S2Se/c1-3-9(11)13-5-7-15-8-6-14-10(12)4-2/h3-4H,1-2,5-8H2
InChIKeyBNCCTHHVKFJYAC-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate?
The IUPAC name of S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate (CID 22899080) is S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate.
What is the SMILES notation for S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate?
The canonical SMILES for S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate is C=CC(=O)SCC[Se]CCSC(=O)C=C.
What is the InChIKey of S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate?
The InChIKey is BNCCTHHVKFJYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2Se/c1-3-9(11)13-5-7-15-8-6-14-10(12)4-2/h3-4H,1-2,5-8H2.
What are the key properties of S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate?
S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate has a molecular weight of 309.31 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate is sourced from PubChem (CID 22899080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).