1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid

C12H15BrO2S — CID 62738854

IUPAC1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Br)cs2)CCCCC1
InChIInChI=1S/C12H15BrO2S/c13-9-6-10(16-8-9)7-12(11(14)15)4-2-1-3-5-12/h6,8H,1-5,7H2,(H,14,15)
InChIKeyPQYRSVGOLFDRGY-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.09
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid

1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 62738854) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID62738854
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Br)cs2)CCCCC1
InChIInChI=1S/C12H15BrO2S/c13-9-6-10(16-8-9)7-12(11(14)15)4-2-1-3-5-12/h6,8H,1-5,7H2,(H,14,15)
InChIKeyPQYRSVGOLFDRGY-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid (CID 62738854) is 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2cc(Br)cs2)CCCCC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PQYRSVGOLFDRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c13-9-6-10(16-8-9)7-12(11(14)15)4-2-1-3-5-12/h6,8H,1-5,7H2,(H,14,15).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 303.22 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62738854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).