4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one

C15H15ClO2S — CID 62028894

IUPAC4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCc1cc(OCCCC(=O)c2cccs2)ccc1Cl
InChIInChI=1S/C15H15ClO2S/c1-11-10-12(6-7-13(11)16)18-8-2-4-14(17)15-5-3-9-19-15/h3,5-7,9-10H,2,4,8H2,1H3
InChIKeyVITCYZGCLMPUBQ-UHFFFAOYSA-N
MW294.80 g/mol
LogP4.75
Rot. Bonds6

About 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one

4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one (PubChem CID 62028894) has the molecular formula C15H15ClO2S and a molecular weight of 294.80 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
PubChem CID62028894
Molecular FormulaC15H15ClO2S
Molecular Weight294.80 g/mol
Exact Mass294.05
IUPAC Name4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCc1cc(OCCCC(=O)c2cccs2)ccc1Cl
InChIInChI=1S/C15H15ClO2S/c1-11-10-12(6-7-13(11)16)18-8-2-4-14(17)15-5-3-9-19-15/h3,5-7,9-10H,2,4,8H2,1H3
InChIKeyVITCYZGCLMPUBQ-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 54.75
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

4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793596
4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 63567072
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
CID 60642749
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
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-(3-methylsulfonylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43807175
2-(3,4-dimethylphenoxy)-1-thiophen-2-ylethanone
CID 43412330
4-(2,3-dichlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 60656845
4-(4-chloro-3-methylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 2666592

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one (CID 62028894) is 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one is Cc1cc(OCCCC(=O)c2cccs2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one?
The InChIKey is VITCYZGCLMPUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO2S/c1-11-10-12(6-7-13(11)16)18-8-2-4-14(17)15-5-3-9-19-15/h3,5-7,9-10H,2,4,8H2,1H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one?
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one has a molecular weight of 294.80 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 62028894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).