4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one

C27H28OS2 — CID 605199

IUPAC4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one
SMILESCC(CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C1SCCCS1
InChIInChI=1S/C27H28OS2/c1-21(26-29-18-11-19-30-26)20-25(28)27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,21,26H,11,18-20H2,1H3
InChIKeyVXRBNGUGQXEQEL-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.81
Rot. Bonds7

About 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one

4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one (PubChem CID 605199) has the molecular formula C27H28OS2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one
PubChem CID605199
Molecular FormulaC27H28OS2
Molecular Weight432.65 g/mol
Exact Mass432.16
IUPAC Name4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one
SMILESCC(CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C1SCCCS1
InChIInChI=1S/C27H28OS2/c1-21(26-29-18-11-19-30-26)20-25(28)27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,21,26H,11,18-20H2,1H3
InChIKeyVXRBNGUGQXEQEL-UHFFFAOYSA-N
XLogP6.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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3-(2-Tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
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1-(1,3-Dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
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2,6-Bis(4-methylphenyl)thian-4-one
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CID 474276
1-(1,3-Dithian-2-yl)-2-phenylpropan-1-one
CID 46933423
(2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 51351480
(2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54581172
(2'E)-8'a-methyl-2'-(naphthalen-1-ylmethylidene)spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54584157
(2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54586065

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one?
The IUPAC name of 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one (CID 605199) is 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one?
The canonical SMILES for 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one is CC(CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C1SCCCS1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one?
The InChIKey is VXRBNGUGQXEQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28OS2/c1-21(26-29-18-11-19-30-26)20-25(28)27(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,21,26H,11,18-20H2,1H3.
What are the key properties of 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one?
4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one has a molecular weight of 432.65 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-1,1,1-triphenylpentan-2-one is sourced from PubChem (CID 605199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).