[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone

C15H15BrO3S — CID 104657138

IUPAC[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone
SMILESCOCCOc1ccc(C(=O)c2cscc2C)cc1Br
InChIInChI=1S/C15H15BrO3S/c1-10-8-20-9-12(10)15(17)11-3-4-14(13(16)7-11)19-6-5-18-2/h3-4,7-9H,5-6H2,1-2H3
InChIKeyLTSNCLUDFSBVJS-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.08
Rot. Bonds6

About [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone

[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone (PubChem CID 104657138) has the molecular formula C15H15BrO3S and a molecular weight of 355.25 g/mol. Its IUPAC name is [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone
PubChem CID104657138
Molecular FormulaC15H15BrO3S
Molecular Weight355.25 g/mol
Exact Mass353.99
IUPAC Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone
SMILESCOCCOc1ccc(C(=O)c2cscc2C)cc1Br
InChIInChI=1S/C15H15BrO3S/c1-10-8-20-9-12(10)15(17)11-3-4-14(13(16)7-11)19-6-5-18-2/h3-4,7-9H,5-6H2,1-2H3
InChIKeyLTSNCLUDFSBVJS-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone
CID 104657186
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
(5-bromofuran-2-yl)-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 104657187
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
(4-bromophenyl)-(4-methylthiophen-3-yl)methanone
CID 79803148
3-bromo-N'-(2-chlorobenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356627
(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate
CID 23013073
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 113438033
(3-chloro-4-methylphenyl)-(4-methylthiophen-3-yl)methanone
CID 107559906
3-bromo-4-(2-methoxyethoxy)-N-prop-2-enylbenzamide
CID 15943188

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone?
The IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone (CID 104657138) is [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone.
What is the SMILES notation for [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone?
The canonical SMILES for [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone is COCCOc1ccc(C(=O)c2cscc2C)cc1Br.
What is the InChIKey of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone?
The InChIKey is LTSNCLUDFSBVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S/c1-10-8-20-9-12(10)15(17)11-3-4-14(13(16)7-11)19-6-5-18-2/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone?
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone has a molecular weight of 355.25 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone is sourced from PubChem (CID 104657138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).