1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one

C14H11Cl3O2S — CID 60625178

IUPAC1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
SMILESO=C(CCCOc1cc(Cl)c(Cl)cc1Cl)c1cccs1
InChIInChI=1S/C14H11Cl3O2S/c15-9-7-11(17)13(8-10(9)16)19-5-1-3-12(18)14-4-2-6-20-14/h2,4,6-8H,1,3,5H2
InChIKeyLGWAMUIVRNALKF-UHFFFAOYSA-N
MW349.67 g/mol
LogP5.75
Rot. Bonds6

About 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one

1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one (PubChem CID 60625178) has the molecular formula C14H11Cl3O2S and a molecular weight of 349.67 g/mol. Its IUPAC name is 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
PubChem CID60625178
Molecular FormulaC14H11Cl3O2S
Molecular Weight349.67 g/mol
Exact Mass347.95
IUPAC Name1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
SMILESO=C(CCCOc1cc(Cl)c(Cl)cc1Cl)c1cccs1
InChIInChI=1S/C14H11Cl3O2S/c15-9-7-11(17)13(8-10(9)16)19-5-1-3-12(18)14-4-2-6-20-14/h2,4,6-8H,1,3,5H2
InChIKeyLGWAMUIVRNALKF-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.67
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 62030266
4-(2,3-dichlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 60656845
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 62028894
4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 63567072
4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793557
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
4-(2,3-difluorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 63038347
4-(2-fluoro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 107659455
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile
CID 107666584

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one?
The IUPAC name of 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one (CID 60625178) is 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one.
What is the SMILES notation for 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one?
The canonical SMILES for 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one is O=C(CCCOc1cc(Cl)c(Cl)cc1Cl)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one?
The InChIKey is LGWAMUIVRNALKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3O2S/c15-9-7-11(17)13(8-10(9)16)19-5-1-3-12(18)14-4-2-6-20-14/h2,4,6-8H,1,3,5H2.
What are the key properties of 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one?
1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one has a molecular weight of 349.67 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one is sourced from PubChem (CID 60625178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).