4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid

C13H18O2S — CID 65394284

IUPAC4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cccs2)(C(=O)O)CC1
InChIInChI=1S/C13H18O2S/c1-10-4-6-13(7-5-10,12(14)15)9-11-3-2-8-16-11/h2-3,8,10H,4-7,9H2,1H3,(H,14,15)
InChIKeyKNLKRQKMDVOOSE-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.57
Rot. Bonds3

About 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid

4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 65394284) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID65394284
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cccs2)(C(=O)O)CC1
InChIInChI=1S/C13H18O2S/c1-10-4-6-13(7-5-10,12(14)15)9-11-3-2-8-16-11/h2-3,8,10H,4-7,9H2,1H3,(H,14,15)
InChIKeyKNLKRQKMDVOOSE-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65395743
1-[(5-chlorothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393039
1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393457
3-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63140808
4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid
CID 65085265
1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid
CID 78991895
4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441094
2,4-dimethyl-1-(thiophen-2-ylmethyl)cyclohexan-1-ol
CID 65154121
3-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 63132024
4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43172601
4-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 54891183
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid (CID 65394284) is 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid is CC1CCC(Cc2cccs2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is KNLKRQKMDVOOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10-4-6-13(7-5-10,12(14)15)9-11-3-2-8-16-11/h2-3,8,10H,4-7,9H2,1H3,(H,14,15).
What are the key properties of 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid?
4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 238.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65394284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).