1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid

C14H11BrO2S — CID 84605544

IUPAC1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2csc(-c3ccccc3Br)c2)CC1
InChIInChI=1S/C14H11BrO2S/c15-11-4-2-1-3-10(11)12-7-9(8-18-12)14(5-6-14)13(16)17/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyFDEPMZIHDYOVSS-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.29
Rot. Bonds3

About 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid

1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 84605544) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid
PubChem CID84605544
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2csc(-c3ccccc3Br)c2)CC1
InChIInChI=1S/C14H11BrO2S/c15-11-4-2-1-3-10(11)12-7-9(8-18-12)14(5-6-14)13(16)17/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyFDEPMZIHDYOVSS-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid (CID 84605544) is 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2csc(-c3ccccc3Br)c2)CC1.
What is the InChIKey of 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is FDEPMZIHDYOVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2S/c15-11-4-2-1-3-10(11)12-7-9(8-18-12)14(5-6-14)13(16)17/h1-4,7-8H,5-6H2,(H,16,17).
What are the key properties of 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid?
1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 323.21 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 84605544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).