1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid

C9H9BrO2S — CID 66023531

IUPAC1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C9H9BrO2S/c10-7-2-1-6(13-7)5-9(3-4-9)8(11)12/h1-2H,3-5H2,(H,11,12)
InChIKeyAWJZFWAVULBGRK-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.92
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid

1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 66023531) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID66023531
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C9H9BrO2S/c10-7-2-1-6(13-7)5-9(3-4-9)8(11)12/h1-2H,3-5H2,(H,11,12)
InChIKeyAWJZFWAVULBGRK-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393457
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126534
1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 55166663
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid
CID 115248512
1-[(5-chlorothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393039
methyl 1-[[(5-bromothiophen-2-yl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247559
N-[(5-bromothiophen-2-yl)methyl]-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183015
3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid
CID 115248278
1-benzylcyclopropane-1-carboxylic acid
CID 562561
[1-[(5-bromothiophen-2-yl)methyl]cyclobutyl]methanamine
CID 65194183
4-[(5-bromothiophen-2-yl)methyl]benzoic acid
CID 116927184
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65151707

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid (CID 66023531) is 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is AWJZFWAVULBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-7-2-1-6(13-7)5-9(3-4-9)8(11)12/h1-2H,3-5H2,(H,11,12).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid?
1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 261.14 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66023531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).