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

C28H29NO4S3 — CID 46177630

IUPAC(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate
SMILESCCOC(CNC(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccccc1)OCC
InChIInChI=1S/C28H29NO4S3/c1-3-31-27(32-4-2)18-29-28(34)36-25(19-10-6-5-7-11-19)17-21(30)20-14-15-23-26(16-20)35-24-13-9-8-12-22(24)33-23/h5-16,25,27H,3-4,17-18H2,1-2H3,(H,29,34)
InChIKeyYSDSXGHJUBBODD-UHFFFAOYSA-N
MW539.74 g/mol
LogP7.26
Rot. Bonds11

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

(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate (PubChem CID 46177630) has the molecular formula C28H29NO4S3 and a molecular weight of 539.74 g/mol. Its IUPAC name is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate
PubChem CID46177630
Molecular FormulaC28H29NO4S3
Molecular Weight539.74 g/mol
Exact Mass539.13
IUPAC Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate
SMILESCCOC(CNC(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccccc1)OCC
InChIInChI=1S/C28H29NO4S3/c1-3-31-27(32-4-2)18-29-28(34)36-25(19-10-6-5-7-11-19)17-21(30)20-14-15-23-26(16-20)35-24-13-9-8-12-22(24)33-23/h5-16,25,27H,3-4,17-18H2,1-2H3,(H,29,34)
InChIKeyYSDSXGHJUBBODD-UHFFFAOYSA-N
XLogP7.26
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(2,2-diethoxyethyl)carbamodithioate?
The IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate (CID 46177630) is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate.
What is the SMILES notation for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate?
The canonical SMILES for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate is CCOC(CNC(=S)SC(CC(=O)c1ccc2c(c1)Sc1ccccc1O2)c1ccccc1)OCC.
What is the InChIKey of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate?
The InChIKey is YSDSXGHJUBBODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S3/c1-3-31-27(32-4-2)18-29-28(34)36-25(19-10-6-5-7-11-19)17-21(30)20-14-15-23-26(16-20)35-24-13-9-8-12-22(24)33-23/h5-16,25,27H,3-4,17-18H2,1-2H3,(H,29,34).
What are the key properties of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate?
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate has a molecular weight of 539.74 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate is sourced from PubChem (CID 46177630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).