(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate

C26H25NO2S3 — CID 46177629

IUPAC(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccccc1
InChIInChI=1S/C26H25NO2S3/c1-3-27(4-2)26(30)32-24(18-10-6-5-7-11-18)17-20(28)19-14-15-22-25(16-19)31-23-13-9-8-12-21(23)29-22/h5-16,24H,3-4,17H2,1-2H3
InChIKeySKKMIHDKQXFNGH-UHFFFAOYSA-N
MW479.69 g/mol
LogP7.62
Rot. Bonds7

About (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate

(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate (PubChem CID 46177629) has the molecular formula C26H25NO2S3 and a molecular weight of 479.69 g/mol. Its IUPAC name is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate
PubChem CID46177629
Molecular FormulaC26H25NO2S3
Molecular Weight479.69 g/mol
Exact Mass479.10
IUPAC Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccccc1
InChIInChI=1S/C26H25NO2S3/c1-3-27(4-2)26(30)32-24(18-10-6-5-7-11-18)17-20(28)19-14-15-22-25(16-19)31-23-13-9-8-12-21(23)29-22/h5-16,24H,3-4,17H2,1-2H3
InChIKeySKKMIHDKQXFNGH-UHFFFAOYSA-N
XLogP7.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate?
The IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate (CID 46177629) is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate?
The InChIKey is SKKMIHDKQXFNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S3/c1-3-27(4-2)26(30)32-24(18-10-6-5-7-11-18)17-20(28)19-14-15-22-25(16-19)31-23-13-9-8-12-21(23)29-22/h5-16,24H,3-4,17H2,1-2H3.
What are the key properties of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate?
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate has a molecular weight of 479.69 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 46177629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).