2-(1-benzothiophen-2-yl)but-3-yn-2-ol

C12H10OS — CID 114910879

IUPAC2-(1-benzothiophen-2-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1cc2ccccc2s1
InChIInChI=1S/C12H10OS/c1-3-12(2,13)11-8-9-6-4-5-7-10(9)14-11/h1,4-8,13H,2H3
InChIKeyGGXYBGWJKJPWAB-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.74
Rot. Bonds1

About 2-(1-benzothiophen-2-yl)but-3-yn-2-ol

2-(1-benzothiophen-2-yl)but-3-yn-2-ol (PubChem CID 114910879) has the molecular formula C12H10OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)but-3-yn-2-ol
PubChem CID114910879
Molecular FormulaC12H10OS
Molecular Weight202.28 g/mol
Exact Mass202.05
IUPAC Name2-(1-benzothiophen-2-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1cc2ccccc2s1
InChIInChI=1S/C12H10OS/c1-3-12(2,13)11-8-9-6-4-5-7-10(9)14-11/h1,4-8,13H,2H3
InChIKeyGGXYBGWJKJPWAB-UHFFFAOYSA-N
XLogP2.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-2-yl)-1-bromoethanol
CID 150482026
1-(1-benzothiophen-2-yl)-1-(2-methylphenyl)ethanol
CID 114910776
(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropanoic acid
CID 901528
2-(1-benzothiophen-2-yl)-4-methylpent-3-en-2-ol
CID 114910856
bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol
CID 122216387
2-(1-benzothiophen-2-yl)-3-ethylpentan-2-ol
CID 114910806
2-(2,3-dimethylbutan-2-yl)-1-benzothiophene
CID 23150201
1-(1-benzothiophen-2-yl)-1-cyclopentylethanol
CID 114910842
1-(1-benzothiophen-2-yl)-1-(4-chlorophenyl)ethanol
CID 114910893
1-(1-benzothiophen-2-yl)-1-cyclobutylethanol
CID 114910840
2-(1-benzothiophen-2-yl)-1-ethoxypropan-2-ol
CID 114910761
2-(1-benzothiophen-2-yl)-4-phenylbutan-2-ol
CID 114910872

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)but-3-yn-2-ol?
The IUPAC name of 2-(1-benzothiophen-2-yl)but-3-yn-2-ol (CID 114910879) is 2-(1-benzothiophen-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)but-3-yn-2-ol?
The canonical SMILES for 2-(1-benzothiophen-2-yl)but-3-yn-2-ol is C#CC(C)(O)c1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)but-3-yn-2-ol?
The InChIKey is GGXYBGWJKJPWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS/c1-3-12(2,13)11-8-9-6-4-5-7-10(9)14-11/h1,4-8,13H,2H3.
What are the key properties of 2-(1-benzothiophen-2-yl)but-3-yn-2-ol?
2-(1-benzothiophen-2-yl)but-3-yn-2-ol has a molecular weight of 202.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 114910879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).