(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate

C28H21NO2S3 — CID 46177632

IUPAC(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate
SMILESO=C(CC(SC(=S)Nc1ccccc1)c1ccccc1)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C28H21NO2S3/c30-22(20-15-16-24-27(17-20)33-25-14-8-7-13-23(25)31-24)18-26(19-9-3-1-4-10-19)34-28(32)29-21-11-5-2-6-12-21/h1-17,26H,18H2,(H,29,32)
InChIKeyAYBDYFPFMTXNNV-UHFFFAOYSA-N
MW499.68 g/mol
LogP8.39
Rot. Bonds6

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

(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate (PubChem CID 46177632) has the molecular formula C28H21NO2S3 and a molecular weight of 499.68 g/mol. Its IUPAC name is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate
PubChem CID46177632
Molecular FormulaC28H21NO2S3
Molecular Weight499.68 g/mol
Exact Mass499.07
IUPAC Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate
SMILESO=C(CC(SC(=S)Nc1ccccc1)c1ccccc1)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C28H21NO2S3/c30-22(20-15-16-24-27(17-20)33-25-14-8-7-13-23(25)31-24)18-26(19-9-3-1-4-10-19)34-28(32)29-21-11-5-2-6-12-21/h1-17,26H,18H2,(H,29,32)
InChIKeyAYBDYFPFMTXNNV-UHFFFAOYSA-N
XLogP8.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 58.39
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 (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate?
The IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate (CID 46177632) is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate.
What is the SMILES notation for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate?
The canonical SMILES for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate is O=C(CC(SC(=S)Nc1ccccc1)c1ccccc1)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate?
The InChIKey is AYBDYFPFMTXNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO2S3/c30-22(20-15-16-24-27(17-20)33-25-14-8-7-13-23(25)31-24)18-26(19-9-3-1-4-10-19)34-28(32)29-21-11-5-2-6-12-21/h1-17,26H,18H2,(H,29,32).
What are the key properties of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate?
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate has a molecular weight of 499.68 g/mol, XLogP of 8.39, 6 rotatable bonds, 1 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-phenylcarbamodithioate is sourced from PubChem (CID 46177632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).