4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one

C15H16O4S2 — CID 43807175

IUPAC4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCS(=O)(=O)c1cccc(OCCCC(=O)c2cccs2)c1
InChIInChI=1S/C15H16O4S2/c1-21(17,18)13-6-2-5-12(11-13)19-9-3-7-14(16)15-8-4-10-20-15/h2,4-6,8,10-11H,3,7,9H2,1H3
InChIKeyPYZWQVMXDONVGN-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.19
Rot. Bonds7

About 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one

4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one (PubChem CID 43807175) has the molecular formula C15H16O4S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one
PubChem CID43807175
Molecular FormulaC15H16O4S2
Molecular Weight324.42 g/mol
Exact Mass324.05
IUPAC Name4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCS(=O)(=O)c1cccc(OCCCC(=O)c2cccs2)c1
InChIInChI=1S/C15H16O4S2/c1-21(17,18)13-6-2-5-12(11-13)19-9-3-7-14(16)15-8-4-10-20-15/h2,4-6,8,10-11H,3,7,9H2,1H3
InChIKeyPYZWQVMXDONVGN-UHFFFAOYSA-N
XLogP3.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one 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-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
N-[3-(4-oxo-4-thiophen-2-ylbutoxy)phenyl]acetamide
CID 62030071
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 62028894
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793596
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
4-(4-oxo-4-thiophen-2-ylbutoxy)benzamide
CID 62031014
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one (CID 43807175) is 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one is CS(=O)(=O)c1cccc(OCCCC(=O)c2cccs2)c1.
What is the InChIKey of 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one?
The InChIKey is PYZWQVMXDONVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S2/c1-21(17,18)13-6-2-5-12(11-13)19-9-3-7-14(16)15-8-4-10-20-15/h2,4-6,8,10-11H,3,7,9H2,1H3.
What are the key properties of 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one?
4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one has a molecular weight of 324.42 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 43807175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).