4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one

C16H17ClO2S — CID 63567072

IUPAC4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCc1cc(Cl)cc(C)c1OCCCC(=O)c1cccs1
InChIInChI=1S/C16H17ClO2S/c1-11-9-13(17)10-12(2)16(11)19-7-3-5-14(18)15-6-4-8-20-15/h4,6,8-10H,3,5,7H2,1-2H3
InChIKeyPSANNLJCJORCOI-UHFFFAOYSA-N
MW308.83 g/mol
LogP5.06
Rot. Bonds6

About 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one

4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one (PubChem CID 63567072) has the molecular formula C16H17ClO2S and a molecular weight of 308.83 g/mol. Its IUPAC name is 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
PubChem CID63567072
Molecular FormulaC16H17ClO2S
Molecular Weight308.83 g/mol
Exact Mass308.06
IUPAC Name4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCc1cc(Cl)cc(C)c1OCCCC(=O)c1cccs1
InChIInChI=1S/C16H17ClO2S/c1-11-9-13(17)10-12(2)16(11)19-7-3-5-14(18)15-6-4-8-20-15/h4,6,8-10H,3,5,7H2,1-2H3
InChIKeyPSANNLJCJORCOI-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.83
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 62028894
4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793557
1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
CID 60625178
4-(2-chlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 62030266
4-(2-fluoro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 107659455
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793596
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
4-(2,3-dichlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 60656845
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one (CID 63567072) is 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one is Cc1cc(Cl)cc(C)c1OCCCC(=O)c1cccs1.
What is the InChIKey of 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one?
The InChIKey is PSANNLJCJORCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S/c1-11-9-13(17)10-12(2)16(11)19-7-3-5-14(18)15-6-4-8-20-15/h4,6,8-10H,3,5,7H2,1-2H3.
What are the key properties of 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one?
4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one has a molecular weight of 308.83 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 63567072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).