1-methylsulfanylpiperidine-3-carboxylic acid

C7H13NO2S — CID 134268162

IUPAC1-methylsulfanylpiperidine-3-carboxylic acid
SMILESCSN1CCCC(C(=O)O)C1
InChIInChI=1S/C7H13NO2S/c1-11-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyKEBMRPTTWXEHKV-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.06
Rot. Bonds2

About 1-methylsulfanylpiperidine-3-carboxylic acid

1-methylsulfanylpiperidine-3-carboxylic acid (PubChem CID 134268162) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-methylsulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfanylpiperidine-3-carboxylic acid
PubChem CID134268162
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-methylsulfanylpiperidine-3-carboxylic acid
SMILESCSN1CCCC(C(=O)O)C1
InChIInChI=1S/C7H13NO2S/c1-11-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyKEBMRPTTWXEHKV-UHFFFAOYSA-N
XLogP1.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 123306117
(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
1-acetylpiperidine-3-carboxylic acid
CID 14043896
CID 89024424
CID 89024424
1-acetylpiperidine-3-carboxylic acid;ethane
CID 143204854
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104863169
1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 3162006
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320
1-(methoxymethyl)piperidine-3-carboxylic acid
CID 67043579
(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81123191

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylpiperidine-3-carboxylic acid?
The IUPAC name of 1-methylsulfanylpiperidine-3-carboxylic acid (CID 134268162) is 1-methylsulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-methylsulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-methylsulfanylpiperidine-3-carboxylic acid is CSN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-methylsulfanylpiperidine-3-carboxylic acid?
The InChIKey is KEBMRPTTWXEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-11-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 1-methylsulfanylpiperidine-3-carboxylic acid?
1-methylsulfanylpiperidine-3-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134268162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).