4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol

C15H20O4S — CID 63214758

IUPAC4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C15H20O4S/c1-13-12-14(6-3-4-9-16)7-8-15(13)19-10-5-11-20(2,17)18/h7-8,12,16H,4-5,9-11H2,1-2H3
InChIKeyBEHFDLTYJBVQRL-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.54
Rot. Bonds6

About 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol

4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol (PubChem CID 63214758) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
PubChem CID63214758
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C15H20O4S/c1-13-12-14(6-3-4-9-16)7-8-15(13)19-10-5-11-20(2,17)18/h7-8,12,16H,4-5,9-11H2,1-2H3
InChIKeyBEHFDLTYJBVQRL-UHFFFAOYSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-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-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
CID 63214329
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315
4-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]but-3-yn-1-ol
CID 63214502
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
4-[3-methyl-4-(2-propan-2-yloxyethoxy)phenyl]but-3-yn-1-ol
CID 63214888
4-[3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 63214842
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol (CID 63214758) is 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1OCCCS(C)(=O)=O.
What is the InChIKey of 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol?
The InChIKey is BEHFDLTYJBVQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-13-12-14(6-3-4-9-16)7-8-15(13)19-10-5-11-20(2,17)18/h7-8,12,16H,4-5,9-11H2,1-2H3.
What are the key properties of 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol?
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol has a molecular weight of 296.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 63214758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).