2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene

C12H14OS — CID 12714702

IUPAC2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene
SMILESCC(C)(C)OC#CSc1ccccc1
InChIInChI=1S/C12H14OS/c1-12(2,3)13-9-10-14-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyVUBPPKMXBXLCGV-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.51
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene

2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene (PubChem CID 12714702) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene
PubChem CID12714702
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene
SMILESCC(C)(C)OC#CSc1ccccc1
InChIInChI=1S/C12H14OS/c1-12(2,3)13-9-10-14-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyVUBPPKMXBXLCGV-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.51
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-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene (CID 12714702) is 2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene is CC(C)(C)OC#CSc1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene?
The InChIKey is VUBPPKMXBXLCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-12(2,3)13-9-10-14-11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene?
2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene has a molecular weight of 206.31 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene is sourced from PubChem (CID 12714702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).