prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate

C8H10O2SSe — CID 11770793

IUPACprop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate
SMILESC=CCOC(=O)C1=C[Se]C(C)S1
InChIInChI=1S/C8H10O2SSe/c1-3-4-10-8(9)7-5-12-6(2)11-7/h3,5-6H,1,4H2,2H3
InChIKeyHUQKYELNSSCHIC-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.35
Rot. Bonds3

About prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate

prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate (PubChem CID 11770793) has the molecular formula C8H10O2SSe and a molecular weight of 249.19 g/mol. Its IUPAC name is prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate
PubChem CID11770793
Molecular FormulaC8H10O2SSe
Molecular Weight249.19 g/mol
Exact Mass249.96
IUPAC Nameprop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate
SMILESC=CCOC(=O)C1=C[Se]C(C)S1
InChIInChI=1S/C8H10O2SSe/c1-3-4-10-8(9)7-5-12-6(2)11-7/h3,5-6H,1,4H2,2H3
InChIKeyHUQKYELNSSCHIC-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-1,3-thiaselenole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate (CID 11770793) is prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate is C=CCOC(=O)C1=C[Se]C(C)S1.
What is the InChIKey of prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate?
The InChIKey is HUQKYELNSSCHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2SSe/c1-3-4-10-8(9)7-5-12-6(2)11-7/h3,5-6H,1,4H2,2H3.
What are the key properties of prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate?
prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate has a molecular weight of 249.19 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methyl-1,3-thiaselenole-5-carboxylate is sourced from PubChem (CID 11770793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).