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

C28H26ClNO2S3 — CID 46177713

IUPAC[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate
SMILESO=C(CC(SC(=S)NC1CCCCC1)c1ccc(Cl)cc1)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C28H26ClNO2S3/c29-20-13-10-18(11-14-20)26(35-28(33)30-21-6-2-1-3-7-21)17-22(31)19-12-15-24-27(16-19)34-25-9-5-4-8-23(25)32-24/h4-5,8-16,21,26H,1-3,6-7,17H2,(H,30,33)
InChIKeyOIFOIEDHLOAPTH-UHFFFAOYSA-N
MW540.18 g/mol
LogP8.85
Rot. Bonds6

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

[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate (PubChem CID 46177713) has the molecular formula C28H26ClNO2S3 and a molecular weight of 540.18 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate
PubChem CID46177713
Molecular FormulaC28H26ClNO2S3
Molecular Weight540.18 g/mol
Exact Mass539.08
IUPAC Name[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate
SMILESO=C(CC(SC(=S)NC1CCCCC1)c1ccc(Cl)cc1)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C28H26ClNO2S3/c29-20-13-10-18(11-14-20)26(35-28(33)30-21-6-2-1-3-7-21)17-22(31)19-12-15-24-27(16-19)34-25-9-5-4-8-23(25)32-24/h4-5,8-16,21,26H,1-3,6-7,17H2,(H,30,33)
InChIKeyOIFOIEDHLOAPTH-UHFFFAOYSA-N
XLogP8.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.18
LogP ≤ 58.85
H-Bond Donors ≤ 51
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-cyclohexylcarbamodithioate?
The IUPAC name of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate (CID 46177713) is [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate?
The canonical SMILES for [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate is O=C(CC(SC(=S)NC1CCCCC1)c1ccc(Cl)cc1)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate?
The InChIKey is OIFOIEDHLOAPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO2S3/c29-20-13-10-18(11-14-20)26(35-28(33)30-21-6-2-1-3-7-21)17-22(31)19-12-15-24-27(16-19)34-25-9-5-4-8-23(25)32-24/h4-5,8-16,21,26H,1-3,6-7,17H2,(H,30,33).
What are the key properties of [1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate?
[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-cyclohexylcarbamodithioate has a molecular weight of 540.18 g/mol, XLogP of 8.85, 6 rotatable bonds, 1 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-cyclohexylcarbamodithioate is sourced from PubChem (CID 46177713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).