2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol

C12H14OS — CID 14637728

IUPAC2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol
SMILESCSc1cccc(C#CC(C)(C)O)c1
InChIInChI=1S/C12H14OS/c1-12(2,13)8-7-10-5-4-6-11(9-10)14-3/h4-6,9,13H,1-3H3
InChIKeyHZWNYJMWQOQKQR-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.53
Rot. Bonds1

About 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol

2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol (PubChem CID 14637728) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol
PubChem CID14637728
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol
SMILESCSc1cccc(C#CC(C)(C)O)c1
InChIInChI=1S/C12H14OS/c1-12(2,13)8-7-10-5-4-6-11(9-10)14-3/h4-6,9,13H,1-3H3
InChIKeyHZWNYJMWQOQKQR-UHFFFAOYSA-N
XLogP2.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-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

4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol
CID 169352796
2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane
CID 10494755
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
1-(3-methylsulfanylphenyl)hept-1-yn-3-ol
CID 146003688
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
(2S)-2-(3-methylsulfanylphenyl)pentan-2-ol
CID 97294313
4-(3-ethynylphenyl)-2-methylbut-3-yn-2-ol;1-iodo-4-[tris(4-iodophenyl)methyl]benzene;2-methyl-4-[3-[2-[4-[tris[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]but-3-yn-2-ol
CID 161393470
4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003701
(2R)-2-amino-2-(3-methylsulfanylphenyl)propanoic acid
CID 130721988
4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile
CID 71347287
4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
CID 103920568
5-(3-hydroxy-3-methylbut-1-ynyl)-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
CID 59227632

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol (CID 14637728) is 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol is CSc1cccc(C#CC(C)(C)O)c1.
What is the InChIKey of 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol?
The InChIKey is HZWNYJMWQOQKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-12(2,13)8-7-10-5-4-6-11(9-10)14-3/h4-6,9,13H,1-3H3.
What are the key properties of 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol?
2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol has a molecular weight of 206.31 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol is sourced from PubChem (CID 14637728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).