3-but-2-ynoxy-4-ethylbenzenethiol

C12H14OS — CID 70065129

IUPAC3-but-2-ynoxy-4-ethylbenzenethiol
SMILESCC#CCOc1cc(S)ccc1CC
InChIInChI=1S/C12H14OS/c1-3-5-8-13-12-9-11(14)7-6-10(12)4-2/h6-7,9,14H,4,8H2,1-2H3
InChIKeyDLJVGFXUXYAAEH-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.94
Rot. Bonds3

About 3-but-2-ynoxy-4-ethylbenzenethiol

3-but-2-ynoxy-4-ethylbenzenethiol (PubChem CID 70065129) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-but-2-ynoxy-4-ethylbenzenethiol.

Molecular Properties

Compound Name3-but-2-ynoxy-4-ethylbenzenethiol
PubChem CID70065129
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name3-but-2-ynoxy-4-ethylbenzenethiol
SMILESCC#CCOc1cc(S)ccc1CC
InChIInChI=1S/C12H14OS/c1-3-5-8-13-12-9-11(14)7-6-10(12)4-2/h6-7,9,14H,4,8H2,1-2H3
InChIKeyDLJVGFXUXYAAEH-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynoxy-4-ethylbenzenethiol?
The IUPAC name of 3-but-2-ynoxy-4-ethylbenzenethiol (CID 70065129) is 3-but-2-ynoxy-4-ethylbenzenethiol.
What is the SMILES notation for 3-but-2-ynoxy-4-ethylbenzenethiol?
The canonical SMILES for 3-but-2-ynoxy-4-ethylbenzenethiol is CC#CCOc1cc(S)ccc1CC.
What is the InChIKey of 3-but-2-ynoxy-4-ethylbenzenethiol?
The InChIKey is DLJVGFXUXYAAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-3-5-8-13-12-9-11(14)7-6-10(12)4-2/h6-7,9,14H,4,8H2,1-2H3.
What are the key properties of 3-but-2-ynoxy-4-ethylbenzenethiol?
3-but-2-ynoxy-4-ethylbenzenethiol has a molecular weight of 206.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxy-4-ethylbenzenethiol is sourced from PubChem (CID 70065129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).