2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid

C12H15BrO3S — CID 114392585

IUPAC2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(O)c2sccc2Br)C1
InChIInChI=1S/C12H15BrO3S/c1-6-4-7(8(5-6)12(15)16)10(14)11-9(13)2-3-17-11/h2-3,6-8,10,14H,4-5H2,1H3,(H,15,16)
InChIKeyRJKYSLVDYZCXIH-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.29
Rot. Bonds3

About 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid

2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114392585) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114392585
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(O)c2sccc2Br)C1
InChIInChI=1S/C12H15BrO3S/c1-6-4-7(8(5-6)12(15)16)10(14)11-9(13)2-3-17-11/h2-3,6-8,10,14H,4-5H2,1H3,(H,15,16)
InChIKeyRJKYSLVDYZCXIH-UHFFFAOYSA-N
XLogP3.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[hydroxy(phenyl)methyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392534
2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392572
2-[(3-bromothiophen-2-yl)-hydroxymethyl]cyclopentan-1-ol
CID 130360823
2-[hydroxy-(4-propan-2-yloxyphenyl)methyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392545
3-bromo-2-[chloro-(2-methylcyclopropyl)methyl]thiophene
CID 80535825
2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 115381023
2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392547
cis-(1S,2R)-2-[hydroxy(phenyl)methyl]cyclopropane-1-carboxylic acid
CID 165353427
cis-(1R,2S)-2-[hydroxy(phenyl)methyl]cyclopropane-1-carboxylic acid
CID 130979849
2-[(3-bromothiophen-2-yl)-hydroxymethyl]furan-3-carboxylic acid
CID 107432484
2-(3-bromothiophen-2-yl)-2-[cyclopropyl(formyl)amino]acetic acid
CID 115380688
(1R)-1-(3-bromothiophen-2-yl)propan-1-ol
CID 82758861

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid (CID 114392585) is 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(O)c2sccc2Br)C1.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is RJKYSLVDYZCXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-6-4-7(8(5-6)12(15)16)10(14)11-9(13)2-3-17-11/h2-3,6-8,10,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 319.22 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114392585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).