3-oxo-2,4-diphenylpentanedithial

C17H14OS2 — CID 174886605

IUPAC3-oxo-2,4-diphenylpentanedithial
SMILESO=C(C(C=S)c1ccccc1)C(C=S)c1ccccc1
InChIInChI=1S/C17H14OS2/c18-17(15(11-19)13-7-3-1-4-8-13)16(12-20)14-9-5-2-6-10-14/h1-12,15-16H
InChIKeyQGLBXXAGLLRALJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.12
Rot. Bonds6

About 3-oxo-2,4-diphenylpentanedithial

3-oxo-2,4-diphenylpentanedithial (PubChem CID 174886605) has the molecular formula C17H14OS2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-oxo-2,4-diphenylpentanedithial.

Molecular Properties

Compound Name3-oxo-2,4-diphenylpentanedithial
PubChem CID174886605
Molecular FormulaC17H14OS2
Molecular Weight298.43 g/mol
Exact Mass298.05
IUPAC Name3-oxo-2,4-diphenylpentanedithial
SMILESO=C(C(C=S)c1ccccc1)C(C=S)c1ccccc1
InChIInChI=1S/C17H14OS2/c18-17(15(11-19)13-7-3-1-4-8-13)16(12-20)14-9-5-2-6-10-14/h1-12,15-16H
InChIKeyQGLBXXAGLLRALJ-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-phenylpropanoate
CID 18187381
4-methyl-2-phenylpent-3-enoic acid
CID 10559580
5-methyl-3-phenylhex-4-en-2-one
CID 10559533
2-methylidene-3-phenylpent-4-enoic acid
CID 10352456
(2R)-2,4-diphenylbut-3-enoic acid
CID 3246496
(2S)-2-iodo-2-phenylacetic acid
CID 142067651
barium(2+);2,2-diphenylacetic acid;hydride
CID 174636718
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
lithium;2,2-diphenylacetic acid;hydride
CID 174648923
2-phenyl-3-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 54136290
barium(2+);hydride;2-hydroxy-2-phenylacetic acid
CID 172999796
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,4-diphenylpentanedithial?
The IUPAC name of 3-oxo-2,4-diphenylpentanedithial (CID 174886605) is 3-oxo-2,4-diphenylpentanedithial.
What is the SMILES notation for 3-oxo-2,4-diphenylpentanedithial?
The canonical SMILES for 3-oxo-2,4-diphenylpentanedithial is O=C(C(C=S)c1ccccc1)C(C=S)c1ccccc1.
What is the InChIKey of 3-oxo-2,4-diphenylpentanedithial?
The InChIKey is QGLBXXAGLLRALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14OS2/c18-17(15(11-19)13-7-3-1-4-8-13)16(12-20)14-9-5-2-6-10-14/h1-12,15-16H.
What are the key properties of 3-oxo-2,4-diphenylpentanedithial?
3-oxo-2,4-diphenylpentanedithial has a molecular weight of 298.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,4-diphenylpentanedithial is sourced from PubChem (CID 174886605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).