methyl 4-(5-bromothiophen-2-yl)butanoate

C9H11BrO2S — CID 18474982

IUPACmethyl 4-(5-bromothiophen-2-yl)butanoate
SMILESCOC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C9H11BrO2S/c1-12-9(11)4-2-3-7-5-6-8(10)13-7/h5-6H,2-4H2,1H3
InChIKeyYDAYBTWNAFWLIX-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.01
Rot. Bonds4

About methyl 4-(5-bromothiophen-2-yl)butanoate

methyl 4-(5-bromothiophen-2-yl)butanoate (PubChem CID 18474982) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is methyl 4-(5-bromothiophen-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-bromothiophen-2-yl)butanoate
PubChem CID18474982
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Namemethyl 4-(5-bromothiophen-2-yl)butanoate
SMILESCOC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C9H11BrO2S/c1-12-9(11)4-2-3-7-5-6-8(10)13-7/h5-6H,2-4H2,1H3
InChIKeyYDAYBTWNAFWLIX-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromothiophen-2-yl)butanoate?
The IUPAC name of methyl 4-(5-bromothiophen-2-yl)butanoate (CID 18474982) is methyl 4-(5-bromothiophen-2-yl)butanoate.
What is the SMILES notation for methyl 4-(5-bromothiophen-2-yl)butanoate?
The canonical SMILES for methyl 4-(5-bromothiophen-2-yl)butanoate is COC(=O)CCCc1ccc(Br)s1.
What is the InChIKey of methyl 4-(5-bromothiophen-2-yl)butanoate?
The InChIKey is YDAYBTWNAFWLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-12-9(11)4-2-3-7-5-6-8(10)13-7/h5-6H,2-4H2,1H3.
What are the key properties of methyl 4-(5-bromothiophen-2-yl)butanoate?
methyl 4-(5-bromothiophen-2-yl)butanoate has a molecular weight of 263.16 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromothiophen-2-yl)butanoate is sourced from PubChem (CID 18474982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).