1-(2-ethylsulfanylethynyl)-4-methoxybenzene

C11H12OS — CID 71614360

IUPAC1-(2-ethylsulfanylethynyl)-4-methoxybenzene
SMILESCCSC#Cc1ccc(OC)cc1
InChIInChI=1S/C11H12OS/c1-3-13-9-8-10-4-6-11(12-2)7-5-10/h4-7H,3H2,1-2H3
InChIKeyPMKAEGLJYLIIRR-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.76
Rot. Bonds2

About 1-(2-ethylsulfanylethynyl)-4-methoxybenzene

1-(2-ethylsulfanylethynyl)-4-methoxybenzene (PubChem CID 71614360) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethynyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-ethylsulfanylethynyl)-4-methoxybenzene
PubChem CID71614360
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name1-(2-ethylsulfanylethynyl)-4-methoxybenzene
SMILESCCSC#Cc1ccc(OC)cc1
InChIInChI=1S/C11H12OS/c1-3-13-9-8-10-4-6-11(12-2)7-5-10/h4-7H,3H2,1-2H3
InChIKeyPMKAEGLJYLIIRR-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.76
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 1-(2-ethylsulfanylethynyl)-4-methoxybenzene?
The IUPAC name of 1-(2-ethylsulfanylethynyl)-4-methoxybenzene (CID 71614360) is 1-(2-ethylsulfanylethynyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-ethylsulfanylethynyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-ethylsulfanylethynyl)-4-methoxybenzene is CCSC#Cc1ccc(OC)cc1.
What is the InChIKey of 1-(2-ethylsulfanylethynyl)-4-methoxybenzene?
The InChIKey is PMKAEGLJYLIIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-3-13-9-8-10-4-6-11(12-2)7-5-10/h4-7H,3H2,1-2H3.
What are the key properties of 1-(2-ethylsulfanylethynyl)-4-methoxybenzene?
1-(2-ethylsulfanylethynyl)-4-methoxybenzene has a molecular weight of 192.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethynyl)-4-methoxybenzene is sourced from PubChem (CID 71614360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).