2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane

C17H14S2 — CID 10517045

IUPAC2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane
SMILESC(#CC1(c2ccccc2)SCCS1)c1ccccc1
InChIInChI=1S/C17H14S2/c1-3-7-15(8-4-1)11-12-17(18-13-14-19-17)16-9-5-2-6-10-16/h1-10H,13-14H2
InChIKeyCDWVGBIVBMWYTG-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.37
Rot. Bonds1

About 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane

2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane (PubChem CID 10517045) has the molecular formula C17H14S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane.

Molecular Properties

Compound Name2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane
PubChem CID10517045
Molecular FormulaC17H14S2
Molecular Weight282.43 g/mol
Exact Mass282.05
IUPAC Name2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane
SMILESC(#CC1(c2ccccc2)SCCS1)c1ccccc1
InChIInChI=1S/C17H14S2/c1-3-7-15(8-4-1)11-12-17(18-13-14-19-17)16-9-5-2-6-10-16/h1-10H,13-14H2
InChIKeyCDWVGBIVBMWYTG-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane?
The IUPAC name of 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane (CID 10517045) is 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane.
What is the SMILES notation for 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane?
The canonical SMILES for 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane is C(#CC1(c2ccccc2)SCCS1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane?
The InChIKey is CDWVGBIVBMWYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14S2/c1-3-7-15(8-4-1)11-12-17(18-13-14-19-17)16-9-5-2-6-10-16/h1-10H,13-14H2.
What are the key properties of 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane?
2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane has a molecular weight of 282.43 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(2-phenylethynyl)-1,3-dithiolane is sourced from PubChem (CID 10517045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).