4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene

C13H16O2S — CID 54389240

IUPAC4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene
SMILESC#Cc1ccc(CC(C)C)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H16O2S/c1-5-11-6-7-12(8-10(2)3)13(9-11)16(4,14)15/h1,6-7,9-10H,8H2,2-4H3
InChIKeyVFLLVXHEEDQBOI-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.27
Rot. Bonds3

About 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene

4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene (PubChem CID 54389240) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene
PubChem CID54389240
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene
SMILESC#Cc1ccc(CC(C)C)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H16O2S/c1-5-11-6-7-12(8-10(2)3)13(9-11)16(4,14)15/h1,6-7,9-10H,8H2,2-4H3
InChIKeyVFLLVXHEEDQBOI-UHFFFAOYSA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.27
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 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene?
The IUPAC name of 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene (CID 54389240) is 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene.
What is the SMILES notation for 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene?
The canonical SMILES for 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene is C#Cc1ccc(CC(C)C)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene?
The InChIKey is VFLLVXHEEDQBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-5-11-6-7-12(8-10(2)3)13(9-11)16(4,14)15/h1,6-7,9-10H,8H2,2-4H3.
What are the key properties of 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene?
4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene has a molecular weight of 236.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene is sourced from PubChem (CID 54389240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).