1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol

C12H16OS — CID 130515715

IUPAC1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol
SMILESCC#CC(O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C12H16OS/c1-5-6-9(13)10-7-8-11(14-10)12(2,3)4/h7-9,13H,1-4H3
InChIKeyOBNTWRXJZNEVQQ-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.10
Rot. Bonds1

About 1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol

1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol (PubChem CID 130515715) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol
PubChem CID130515715
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol
SMILESCC#CC(O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C12H16OS/c1-5-6-9(13)10-7-8-11(14-10)12(2,3)4/h7-9,13H,1-4H3
InChIKeyOBNTWRXJZNEVQQ-UHFFFAOYSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
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-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol?
The IUPAC name of 1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol (CID 130515715) is 1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol.
What is the SMILES notation for 1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol?
The canonical SMILES for 1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol is CC#CC(O)c1ccc(C(C)(C)C)s1.
What is the InChIKey of 1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol?
The InChIKey is OBNTWRXJZNEVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-5-6-9(13)10-7-8-11(14-10)12(2,3)4/h7-9,13H,1-4H3.
What are the key properties of 1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol?
1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol has a molecular weight of 208.33 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylthiophen-2-yl)but-2-yn-1-ol is sourced from PubChem (CID 130515715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).