3-methyl-2-thiophen-2-ylbut-3-en-2-ol

C9H12OS — CID 79189785

IUPAC3-methyl-2-thiophen-2-ylbut-3-en-2-ol
SMILESC=C(C)C(C)(O)c1cccs1
InChIInChI=1S/C9H12OS/c1-7(2)9(3,10)8-5-4-6-11-8/h4-6,10H,1H2,2-3H3
InChIKeyIXJLENVXHZEOMQ-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.53
Rot. Bonds2

About 3-methyl-2-thiophen-2-ylbut-3-en-2-ol

3-methyl-2-thiophen-2-ylbut-3-en-2-ol (PubChem CID 79189785) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-methyl-2-thiophen-2-ylbut-3-en-2-ol.

Molecular Properties

Compound Name3-methyl-2-thiophen-2-ylbut-3-en-2-ol
PubChem CID79189785
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-methyl-2-thiophen-2-ylbut-3-en-2-ol
SMILESC=C(C)C(C)(O)c1cccs1
InChIInChI=1S/C9H12OS/c1-7(2)9(3,10)8-5-4-6-11-8/h4-6,10H,1H2,2-3H3
InChIKeyIXJLENVXHZEOMQ-UHFFFAOYSA-N
XLogP2.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-thiophen-2-ylbut-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
2-(2-bromopropan-2-yl)thiophene
CID 174915633
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
(1S)-1-amino-1-thiophen-2-ylbutan-1-ol
CID 67452361
(1R)-1-phenyl-1-thiophen-2-ylethanol
CID 674763
2-(1,1-dichloroethyl)thiophene
CID 12555703
2-tert-butylthiophene;methanamine
CID 143976463
ethane;2-(2-methylbutan-2-yl)thiophene
CID 142062871
2,5-dimethyl-5-thiophen-2-ylhexan-2-ol
CID 18466748
(2R)-3-methyl-2-phenylbut-3-en-2-ol
CID 102163421
bromomethane;2-hydroxy-2,2-dithiophen-2-ylacetate
CID 19968462
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-thiophen-2-ylbut-3-en-2-ol?
The IUPAC name of 3-methyl-2-thiophen-2-ylbut-3-en-2-ol (CID 79189785) is 3-methyl-2-thiophen-2-ylbut-3-en-2-ol.
What is the SMILES notation for 3-methyl-2-thiophen-2-ylbut-3-en-2-ol?
The canonical SMILES for 3-methyl-2-thiophen-2-ylbut-3-en-2-ol is C=C(C)C(C)(O)c1cccs1.
What is the InChIKey of 3-methyl-2-thiophen-2-ylbut-3-en-2-ol?
The InChIKey is IXJLENVXHZEOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7(2)9(3,10)8-5-4-6-11-8/h4-6,10H,1H2,2-3H3.
What are the key properties of 3-methyl-2-thiophen-2-ylbut-3-en-2-ol?
3-methyl-2-thiophen-2-ylbut-3-en-2-ol has a molecular weight of 168.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-thiophen-2-ylbut-3-en-2-ol is sourced from PubChem (CID 79189785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).