3-(2-phenylethynyl)-2H-thiete 1,1-dioxide

C11H8O2S — CID 177414900

IUPAC3-(2-phenylethynyl)-2H-thiete 1,1-dioxide
SMILESO=S1(=O)C=C(C#Cc2ccccc2)C1
InChIInChI=1S/C11H8O2S/c12-14(13)8-11(9-14)7-6-10-4-2-1-3-5-10/h1-5,8H,9H2
InChIKeyOJNGSBVSEWTDGS-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.35
Rot. Bonds

About 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide

3-(2-phenylethynyl)-2H-thiete 1,1-dioxide (PubChem CID 177414900) has the molecular formula C11H8O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide.

Molecular Properties

Compound Name3-(2-phenylethynyl)-2H-thiete 1,1-dioxide
PubChem CID177414900
Molecular FormulaC11H8O2S
Molecular Weight204.25 g/mol
Exact Mass204.02
IUPAC Name3-(2-phenylethynyl)-2H-thiete 1,1-dioxide
SMILESO=S1(=O)C=C(C#Cc2ccccc2)C1
InChIInChI=1S/C11H8O2S/c12-14(13)8-11(9-14)7-6-10-4-2-1-3-5-10/h1-5,8H,9H2
InChIKeyOJNGSBVSEWTDGS-UHFFFAOYSA-N
XLogP1.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.35
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 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide?
The IUPAC name of 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide (CID 177414900) is 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide.
What is the SMILES notation for 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide?
The canonical SMILES for 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide is O=S1(=O)C=C(C#Cc2ccccc2)C1.
What is the InChIKey of 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide?
The InChIKey is OJNGSBVSEWTDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2S/c12-14(13)8-11(9-14)7-6-10-4-2-1-3-5-10/h1-5,8H,9H2.
What are the key properties of 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide?
3-(2-phenylethynyl)-2H-thiete 1,1-dioxide has a molecular weight of 204.25 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-2H-thiete 1,1-dioxide is sourced from PubChem (CID 177414900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).