2-[2-(benzenesulfonyl)ethynyl]thiophene

C12H8O2S2 — CID 162405289

IUPAC2-[2-(benzenesulfonyl)ethynyl]thiophene
SMILESO=S(=O)(C#Cc1cccs1)c1ccccc1
InChIInChI=1S/C12H8O2S2/c13-16(14,12-6-2-1-3-7-12)10-8-11-5-4-9-15-11/h1-7,9H
InChIKeyBENPGPMKLIPJCW-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.53
Rot. Bonds1

About 2-[2-(benzenesulfonyl)ethynyl]thiophene

2-[2-(benzenesulfonyl)ethynyl]thiophene (PubChem CID 162405289) has the molecular formula C12H8O2S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethynyl]thiophene
PubChem CID162405289
Molecular FormulaC12H8O2S2
Molecular Weight248.33 g/mol
Exact Mass248.00
IUPAC Name2-[2-(benzenesulfonyl)ethynyl]thiophene
SMILESO=S(=O)(C#Cc1cccs1)c1ccccc1
InChIInChI=1S/C12H8O2S2/c13-16(14,12-6-2-1-3-7-12)10-8-11-5-4-9-15-11/h1-7,9H
InChIKeyBENPGPMKLIPJCW-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(benzenesulfonyl)ethynyl]thiophene?
The IUPAC name of 2-[2-(benzenesulfonyl)ethynyl]thiophene (CID 162405289) is 2-[2-(benzenesulfonyl)ethynyl]thiophene.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethynyl]thiophene?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethynyl]thiophene is O=S(=O)(C#Cc1cccs1)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethynyl]thiophene?
The InChIKey is BENPGPMKLIPJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S2/c13-16(14,12-6-2-1-3-7-12)10-8-11-5-4-9-15-11/h1-7,9H.
What are the key properties of 2-[2-(benzenesulfonyl)ethynyl]thiophene?
2-[2-(benzenesulfonyl)ethynyl]thiophene has a molecular weight of 248.33 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethynyl]thiophene is sourced from PubChem (CID 162405289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).