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

C14H19BrO2S — CID 81020480

IUPAC2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2cc(Br)cs2)C1
InChIInChI=1S/C14H19BrO2S/c1-2-9-3-4-13(14(16)17)10(5-9)6-12-7-11(15)8-18-12/h7-10,13H,2-6H2,1H3,(H,16,17)
InChIKeyYODVMUYPXGGHBP-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.58
Rot. Bonds4

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

2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 81020480) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID81020480
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(Cc2cc(Br)cs2)C1
InChIInChI=1S/C14H19BrO2S/c1-2-9-3-4-13(14(16)17)10(5-9)6-12-7-11(15)8-18-12/h7-10,13H,2-6H2,1H3,(H,16,17)
InChIKeyYODVMUYPXGGHBP-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 81020480) is 2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(Cc2cc(Br)cs2)C1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is YODVMUYPXGGHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-2-9-3-4-13(14(16)17)10(5-9)6-12-7-11(15)8-18-12/h7-10,13H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 331.28 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).