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

C13H17BrO2S — CID 65395743

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cc(Br)cs2)(C(=O)O)CC1
InChIInChI=1S/C13H17BrO2S/c1-9-2-4-13(5-3-9,12(15)16)7-11-6-10(14)8-17-11/h6,8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyWJNZCNPDQLGHNM-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.33
Rot. Bonds3

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

1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 65395743) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID65395743
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cc(Br)cs2)(C(=O)O)CC1
InChIInChI=1S/C13H17BrO2S/c1-9-2-4-13(5-3-9,12(15)16)7-11-6-10(14)8-17-11/h6,8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyWJNZCNPDQLGHNM-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid
CID 63402689
1-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394122
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexan-1-ol
CID 65147574
1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393457
4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 65394284
1-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N,4-dimethylcyclohexane-1-carboxamide
CID 115441733
1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 79711478
1-[(5-chlorothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393039
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327
4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 65395115
1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
CID 103452373
1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62271978

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 65395743) is 1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(Cc2cc(Br)cs2)(C(=O)O)CC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is WJNZCNPDQLGHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-9-2-4-13(5-3-9,12(15)16)7-11-6-10(14)8-17-11/h6,8-9H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 317.25 g/mol, XLogP of 4.33, 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]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65395743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).