butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate

C17H24O2S2Se — CID 15273696

IUPACbutyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate
SMILESCCCCOC(=O)C(CC1SCCCS1)[Se]c1ccccc1
InChIInChI=1S/C17H24O2S2Se/c1-2-3-10-19-17(18)15(13-16-20-11-7-12-21-16)22-14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3
InChIKeyKWAQIXSQFZJIAV-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.73
Rot. Bonds8

About butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate

butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate (PubChem CID 15273696) has the molecular formula C17H24O2S2Se and a molecular weight of 403.47 g/mol. Its IUPAC name is butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate.

Molecular Properties

Compound Namebutyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate
PubChem CID15273696
Molecular FormulaC17H24O2S2Se
Molecular Weight403.47 g/mol
Exact Mass404.04
IUPAC Namebutyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate
SMILESCCCCOC(=O)C(CC1SCCCS1)[Se]c1ccccc1
InChIInChI=1S/C17H24O2S2Se/c1-2-3-10-19-17(18)15(13-16-20-11-7-12-21-16)22-14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3
InChIKeyKWAQIXSQFZJIAV-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.73
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'}

Analyze butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 2-phenylselanylhexanoate
CID 101060195
butyl 1,3-dithiane-2-carboxylate
CID 88883458
5-(1,3-dithian-2-yl)pentyl benzoate
CID 122401545
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
butyl benzoate;dihydrochloride
CID 141031125
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate
CID 101241022
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
(111C)butyl benzoate
CID 11994383
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate?
The IUPAC name of butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate (CID 15273696) is butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate.
What is the SMILES notation for butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate?
The canonical SMILES for butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate is CCCCOC(=O)C(CC1SCCCS1)[Se]c1ccccc1.
What is the InChIKey of butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate?
The InChIKey is KWAQIXSQFZJIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S2Se/c1-2-3-10-19-17(18)15(13-16-20-11-7-12-21-16)22-14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3.
What are the key properties of butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate?
butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate has a molecular weight of 403.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate is sourced from PubChem (CID 15273696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).