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

C29H23NO2S3 — CID 46177631

IUPAC(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate
SMILESO=C(CC(SC(=S)NCc1ccccc1)c1ccccc1)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C29H23NO2S3/c31-23(22-15-16-25-28(17-22)34-26-14-8-7-13-24(26)32-25)18-27(21-11-5-2-6-12-21)35-29(33)30-19-20-9-3-1-4-10-20/h1-17,27H,18-19H2,(H,30,33)
InChIKeyDPXPOALAGFDAMO-UHFFFAOYSA-N
MW513.71 g/mol
LogP8.07
Rot. Bonds7

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

(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate (PubChem CID 46177631) has the molecular formula C29H23NO2S3 and a molecular weight of 513.71 g/mol. Its IUPAC name is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate
PubChem CID46177631
Molecular FormulaC29H23NO2S3
Molecular Weight513.71 g/mol
Exact Mass513.09
IUPAC Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate
SMILESO=C(CC(SC(=S)NCc1ccccc1)c1ccccc1)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C29H23NO2S3/c31-23(22-15-16-25-28(17-22)34-26-14-8-7-13-24(26)32-25)18-27(21-11-5-2-6-12-21)35-29(33)30-19-20-9-3-1-4-10-20/h1-17,27H,18-19H2,(H,30,33)
InChIKeyDPXPOALAGFDAMO-UHFFFAOYSA-N
XLogP8.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 58.07
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-benzylcarbamodithioate?
The IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate (CID 46177631) is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate.
What is the SMILES notation for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate?
The canonical SMILES for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate is O=C(CC(SC(=S)NCc1ccccc1)c1ccccc1)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate?
The InChIKey is DPXPOALAGFDAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO2S3/c31-23(22-15-16-25-28(17-22)34-26-14-8-7-13-24(26)32-25)18-27(21-11-5-2-6-12-21)35-29(33)30-19-20-9-3-1-4-10-20/h1-17,27H,18-19H2,(H,30,33).
What are the key properties of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate?
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate has a molecular weight of 513.71 g/mol, XLogP of 8.07, 7 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-benzylcarbamodithioate is sourced from PubChem (CID 46177631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).