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

C15H21BrO2S — CID 81021307

IUPAC2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(Cc2cc(Br)cs2)C1
InChIInChI=1S/C15H21BrO2S/c1-2-3-10-4-5-14(15(17)18)11(6-10)7-13-8-12(16)9-19-13/h8-11,14H,2-7H2,1H3,(H,17,18)
InChIKeyZZJLJEQZRLOTKK-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.97
Rot. Bonds5

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

2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 81021307) has the molecular formula C15H21BrO2S and a molecular weight of 345.30 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID81021307
Molecular FormulaC15H21BrO2S
Molecular Weight345.30 g/mol
Exact Mass344.04
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(Cc2cc(Br)cs2)C1
InChIInChI=1S/C15H21BrO2S/c1-2-3-10-4-5-14(15(17)18)11(6-10)7-13-8-12(16)9-19-13/h8-11,14H,2-7H2,1H3,(H,17,18)
InChIKeyZZJLJEQZRLOTKK-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.97
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-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid (CID 81021307) is 2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(Cc2cc(Br)cs2)C1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is ZZJLJEQZRLOTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2S/c1-2-3-10-4-5-14(15(17)18)11(6-10)7-13-8-12(16)9-19-13/h8-11,14H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid?
2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 345.30 g/mol, XLogP of 4.97, 5 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-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).