3-methylbutyl 3-bromothiophene-2-carboxylate

C10H13BrO2S — CID 78902453

IUPAC3-methylbutyl 3-bromothiophene-2-carboxylate
SMILESCC(C)CCOC(=O)c1sccc1Br
InChIInChI=1S/C10H13BrO2S/c1-7(2)3-5-13-10(12)9-8(11)4-6-14-9/h4,6-7H,3,5H2,1-2H3
InChIKeyDPZRIHDPUOCYCM-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.71
Rot. Bonds4

About 3-methylbutyl 3-bromothiophene-2-carboxylate

3-methylbutyl 3-bromothiophene-2-carboxylate (PubChem CID 78902453) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-methylbutyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 3-bromothiophene-2-carboxylate
PubChem CID78902453
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name3-methylbutyl 3-bromothiophene-2-carboxylate
SMILESCC(C)CCOC(=O)c1sccc1Br
InChIInChI=1S/C10H13BrO2S/c1-7(2)3-5-13-10(12)9-8(11)4-6-14-9/h4,6-7H,3,5H2,1-2H3
InChIKeyDPZRIHDPUOCYCM-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-thenoate
CID 76052
Methyl 3-bromothiophene-2-carboxylate
CID 2740074
Methyl 4,5-dibromothiophene-2-carboxylate
CID 2727707
Methyl 3-methylthiophene-2-carboxylate
CID 580757
Methyl 5-bromothiophene-2-carboxylate
CID 605713
Ethyl 5-bromothiophene-2-carboxylate
CID 605723
Butyl 2-thenoate
CID 91997
Methyl 2-(bromomethyl)thiophene-3-carboxylate
CID 10657377
Methyl 4-bromo-5-methylthiophene-2-carboxylate
CID 18536848
Methyl 3-(bromomethyl)thiophene-2-carboxylate
CID 10537693
Ethyl 4-bromothiophene-2-carboxylate
CID 10847330
Ethyl 2-methylthiophene-3-carboxylate
CID 10464736

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-bromothiophene-2-carboxylate?
The IUPAC name of 3-methylbutyl 3-bromothiophene-2-carboxylate (CID 78902453) is 3-methylbutyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for 3-methylbutyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for 3-methylbutyl 3-bromothiophene-2-carboxylate is CC(C)CCOC(=O)c1sccc1Br.
What is the InChIKey of 3-methylbutyl 3-bromothiophene-2-carboxylate?
The InChIKey is DPZRIHDPUOCYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-7(2)3-5-13-10(12)9-8(11)4-6-14-9/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3-methylbutyl 3-bromothiophene-2-carboxylate?
3-methylbutyl 3-bromothiophene-2-carboxylate has a molecular weight of 277.18 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 78902453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).