1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid

C13H17BrO2S — CID 65393457

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2ccc(Br)s2)(C(=O)O)CC1
InChIInChI=1S/C13H17BrO2S/c1-9-4-6-13(7-5-9,12(15)16)8-10-2-3-11(14)17-10/h2-3,9H,4-8H2,1H3,(H,15,16)
InChIKeyNFMYXHUABAOJNS-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.33
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 65393457) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID65393457
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2ccc(Br)s2)(C(=O)O)CC1
InChIInChI=1S/C13H17BrO2S/c1-9-4-6-13(7-5-9,12(15)16)8-10-2-3-11(14)17-10/h2-3,9H,4-8H2,1H3,(H,15,16)
InChIKeyNFMYXHUABAOJNS-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-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 66023531
1-[(5-chlorothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393039
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65395743
4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 65394284
1-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 115441792
1-[(5-bromothiophen-2-yl)methyl]-3-methylcyclopentan-1-amine
CID 64513410
2-(5-bromothiophen-2-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
CID 116749384
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126534
1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 79711478
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid
CID 63402689
4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 65395115

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 65393457) is 1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(Cc2ccc(Br)s2)(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is NFMYXHUABAOJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-9-4-6-13(7-5-9,12(15)16)8-10-2-3-11(14)17-10/h2-3,9H,4-8H2,1H3,(H,15,16).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(5-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-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65393457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).