4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C16H23NO2S — CID 79532484

IUPAC4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCSc1ccc(CNCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H23NO2S/c1-20-15-8-4-13(5-9-15)11-17-10-12-2-6-14(7-3-12)16(18)19/h4-5,8-9,12,14,17H,2-3,6-7,10-11H2,1H3,(H,18,19)
InChIKeyBTYAXANYIPHNGR-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.39
Rot. Bonds6

About 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532484) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79532484
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCSc1ccc(CNCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H23NO2S/c1-20-15-8-4-13(5-9-15)11-17-10-12-2-6-14(7-3-12)16(18)19/h4-5,8-9,12,14,17H,2-3,6-7,10-11H2,1H3,(H,18,19)
InChIKeyBTYAXANYIPHNGR-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol
CID 143767157
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532727
N-cyclopropyl-2-[(4-methylsulfanylphenyl)methylamino]acetamide
CID 43401901
4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529930
3-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699915
4-[[(3-cyclopropylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79971547
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529800
4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106468033
4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106468068

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79532484) is 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is CSc1ccc(CNCC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BTYAXANYIPHNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-20-15-8-4-13(5-9-15)11-17-10-12-2-6-14(7-3-12)16(18)19/h4-5,8-9,12,14,17H,2-3,6-7,10-11H2,1H3,(H,18,19).
What are the key properties of 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 293.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).