methyl 5-(3-bromopropyl)thiophene-2-carboxylate

C9H11BrO2S — CID 10777926

IUPACmethyl 5-(3-bromopropyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCBr)s1
InChIInChI=1S/C9H11BrO2S/c1-12-9(11)8-5-4-7(13-8)3-2-6-10/h4-5H,2-3,6H2,1H3
InChIKeyZJJABXXVOBSIKA-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.86
Rot. Bonds4

About methyl 5-(3-bromopropyl)thiophene-2-carboxylate

methyl 5-(3-bromopropyl)thiophene-2-carboxylate (PubChem CID 10777926) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is methyl 5-(3-bromopropyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-bromopropyl)thiophene-2-carboxylate
PubChem CID10777926
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Namemethyl 5-(3-bromopropyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCBr)s1
InChIInChI=1S/C9H11BrO2S/c1-12-9(11)8-5-4-7(13-8)3-2-6-10/h4-5H,2-3,6H2,1H3
InChIKeyZJJABXXVOBSIKA-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-bromopropyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3-bromopropyl)thiophene-2-carboxylate (CID 10777926) is methyl 5-(3-bromopropyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3-bromopropyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3-bromopropyl)thiophene-2-carboxylate is COC(=O)c1ccc(CCCBr)s1.
What is the InChIKey of methyl 5-(3-bromopropyl)thiophene-2-carboxylate?
The InChIKey is ZJJABXXVOBSIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-12-9(11)8-5-4-7(13-8)3-2-6-10/h4-5H,2-3,6H2,1H3.
What are the key properties of methyl 5-(3-bromopropyl)thiophene-2-carboxylate?
methyl 5-(3-bromopropyl)thiophene-2-carboxylate has a molecular weight of 263.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-bromopropyl)thiophene-2-carboxylate is sourced from PubChem (CID 10777926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).