1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone

C12H17BrO4S — CID 103403696

IUPAC1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
SMILESCOCCOCCCOCC(=O)c1sccc1Br
InChIInChI=1S/C12H17BrO4S/c1-15-6-7-16-4-2-5-17-9-11(14)12-10(13)3-8-18-12/h3,8H,2,4-7,9H2,1H3
InChIKeyZANDWRRWBWGNLC-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.76
Rot. Bonds10

About 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone

1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone (PubChem CID 103403696) has the molecular formula C12H17BrO4S and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
PubChem CID103403696
Molecular FormulaC12H17BrO4S
Molecular Weight337.24 g/mol
Exact Mass336.00
IUPAC Name1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
SMILESCOCCOCCCOCC(=O)c1sccc1Br
InChIInChI=1S/C12H17BrO4S/c1-15-6-7-16-4-2-5-17-9-11(14)12-10(13)3-8-18-12/h3,8H,2,4-7,9H2,1H3
InChIKeyZANDWRRWBWGNLC-UHFFFAOYSA-N
XLogP2.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone (CID 103403696) is 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone is COCCOCCCOCC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone?
The InChIKey is ZANDWRRWBWGNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO4S/c1-15-6-7-16-4-2-5-17-9-11(14)12-10(13)3-8-18-12/h3,8H,2,4-7,9H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone?
1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone has a molecular weight of 337.24 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone is sourced from PubChem (CID 103403696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).