2-(4-ethynylphenoxy)-2-methylpropane-1-thiol

C12H14OS — CID 57006256

IUPAC2-(4-ethynylphenoxy)-2-methylpropane-1-thiol
SMILESC#Cc1ccc(OC(C)(C)CS)cc1
InChIInChI=1S/C12H14OS/c1-4-10-5-7-11(8-6-10)13-12(2,3)9-14/h1,5-8,14H,9H2,2-3H3
InChIKeyBBCSKFRKISIHCY-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.76
Rot. Bonds3

About 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol

2-(4-ethynylphenoxy)-2-methylpropane-1-thiol (PubChem CID 57006256) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name2-(4-ethynylphenoxy)-2-methylpropane-1-thiol
PubChem CID57006256
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-(4-ethynylphenoxy)-2-methylpropane-1-thiol
SMILESC#Cc1ccc(OC(C)(C)CS)cc1
InChIInChI=1S/C12H14OS/c1-4-10-5-7-11(8-6-10)13-12(2,3)9-14/h1,5-8,14H,9H2,2-3H3
InChIKeyBBCSKFRKISIHCY-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol?
The IUPAC name of 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol (CID 57006256) is 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol.
What is the SMILES notation for 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol?
The canonical SMILES for 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol is C#Cc1ccc(OC(C)(C)CS)cc1.
What is the InChIKey of 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol?
The InChIKey is BBCSKFRKISIHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-4-10-5-7-11(8-6-10)13-12(2,3)9-14/h1,5-8,14H,9H2,2-3H3.
What are the key properties of 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol?
2-(4-ethynylphenoxy)-2-methylpropane-1-thiol has a molecular weight of 206.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenoxy)-2-methylpropane-1-thiol is sourced from PubChem (CID 57006256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).