S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate

C12H18OS2Se — CID 20695354

IUPACS-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate
SMILESC=CCSCC1CCC(CSC(=O)C=C)[Se]1
InChIInChI=1S/C12H18OS2Se/c1-3-7-14-8-10-5-6-11(16-10)9-15-12(13)4-2/h3-4,10-11H,1-2,5-9H2
InChIKeyZNLMWZVSDCULAH-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.43
Rot. Bonds7

About S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate

S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate (PubChem CID 20695354) has the molecular formula C12H18OS2Se and a molecular weight of 321.37 g/mol. Its IUPAC name is S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate
PubChem CID20695354
Molecular FormulaC12H18OS2Se
Molecular Weight321.37 g/mol
Exact Mass322.00
IUPAC NameS-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate
SMILESC=CCSCC1CCC(CSC(=O)C=C)[Se]1
InChIInChI=1S/C12H18OS2Se/c1-3-7-14-8-10-5-6-11(16-10)9-15-12(13)4-2/h3-4,10-11H,1-2,5-9H2
InChIKeyZNLMWZVSDCULAH-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate (CID 20695354) is S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate is C=CCSCC1CCC(CSC(=O)C=C)[Se]1.
What is the InChIKey of S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate?
The InChIKey is ZNLMWZVSDCULAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2Se/c1-3-7-14-8-10-5-6-11(16-10)9-15-12(13)4-2/h3-4,10-11H,1-2,5-9H2.
What are the key properties of S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate?
S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate has a molecular weight of 321.37 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(prop-2-enylsulfanylmethyl)selenolan-2-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 20695354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).