1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid

C14H19NO2S — CID 83967234

IUPAC1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
SMILESCSCc1ccc(N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C14H19NO2S/c1-18-10-11-4-6-13(7-5-11)15-8-2-3-12(9-15)14(16)17/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyHMSPLGDVFYNIFQ-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.85
Rot. Bonds4

About 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid

1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 83967234) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID83967234
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
SMILESCSCc1ccc(N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C14H19NO2S/c1-18-10-11-4-6-13(7-5-11)15-8-2-3-12(9-15)14(16)17/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyHMSPLGDVFYNIFQ-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
CID 83967233
1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122079098
1-(4-formylphenyl)piperidine-3-carboxylic acid
CID 83972018
1-[4-(2-aminoacetyl)phenyl]piperidine-3-carboxylic acid
CID 83971736
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 43355781
1-[4-(aminomethyl)phenyl]piperidine-3-carboxamide
CID 43188147
1-(4-propan-2-ylsulfonylphenyl)piperidine-3-carboxylic acid
CID 45156917
1-[4-(ethylsulfamoyl)phenyl]piperidine-3-carboxylic acid
CID 43453928
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
(3R)-1-pyridazin-4-ylpiperidine-3-carboxylic acid
CID 124676115
1-[1-(4-hydroxyphenyl)piperidin-3-yl]propan-1-one
CID 141149373

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid (CID 83967234) is 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid is CSCc1ccc(N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is HMSPLGDVFYNIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-18-10-11-4-6-13(7-5-11)15-8-2-3-12(9-15)14(16)17/h4-7,12H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid?
1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 83967234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).