1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone

C9H11BrO2S — CID 115782885

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone
SMILESCCOCC(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C9H11BrO2S/c1-3-12-5-7(11)8-4-6(2)9(10)13-8/h4H,3,5H2,1-2H3
InChIKeyWTMLEDYENYWJJP-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.04
Rot. Bonds4

About 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone

1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone (PubChem CID 115782885) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone
PubChem CID115782885
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone
SMILESCCOCC(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C9H11BrO2S/c1-3-12-5-7(11)8-4-6(2)9(10)13-8/h4H,3,5H2,1-2H3
InChIKeyWTMLEDYENYWJJP-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid
CID 79997142
2-amino-1-(5-bromo-4-methylthiophen-2-yl)ethanone
CID 79997206
1-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
1-(5-bromo-4-methylthiophen-2-yl)-2-(2-bromophenyl)ethanone
CID 114962510
4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79996886
2-ethoxy-1-thieno[3,2-b]thiophen-5-ylethanone
CID 115782915
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 79997573
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
(5-bromo-4-methylthiophen-2-yl)-(3,4-diethoxyphenyl)methanone
CID 79976793
1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluorophenyl)ethanone
CID 79989856
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone (CID 115782885) is 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone is CCOCC(=O)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone?
The InChIKey is WTMLEDYENYWJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-3-12-5-7(11)8-4-6(2)9(10)13-8/h4H,3,5H2,1-2H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone?
1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone has a molecular weight of 263.16 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone is sourced from PubChem (CID 115782885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).