[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate

C26H24ClNO2S3 — CID 46177714

IUPAC[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClNO2S3/c1-3-28(4-2)26(31)33-24(17-9-12-19(27)13-10-17)16-20(29)18-11-14-22-25(15-18)32-23-8-6-5-7-21(23)30-22/h5-15,24H,3-4,16H2,1-2H3
InChIKeyCKRYQZMICRNOIK-UHFFFAOYSA-N
MW514.14 g/mol
LogP8.27
Rot. Bonds7

About [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate

[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate (PubChem CID 46177714) has the molecular formula C26H24ClNO2S3 and a molecular weight of 514.14 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate
PubChem CID46177714
Molecular FormulaC26H24ClNO2S3
Molecular Weight514.14 g/mol
Exact Mass513.07
IUPAC Name[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClNO2S3/c1-3-28(4-2)26(31)33-24(17-9-12-19(27)13-10-17)16-20(29)18-11-14-22-25(15-18)32-23-8-6-5-7-21(23)30-22/h5-15,24H,3-4,16H2,1-2H3
InChIKeyCKRYQZMICRNOIK-UHFFFAOYSA-N
XLogP8.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.14
LogP ≤ 58.27
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 [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate (CID 46177714) is [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate?
The InChIKey is CKRYQZMICRNOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO2S3/c1-3-28(4-2)26(31)33-24(17-9-12-19(27)13-10-17)16-20(29)18-11-14-22-25(15-18)32-23-8-6-5-7-21(23)30-22/h5-15,24H,3-4,16H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate?
[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate has a molecular weight of 514.14 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 46177714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).