4-methyl-4-sulfanylpiperidine-1-carboxylic acid

C7H13NO2S — CID 134329001

IUPAC4-methyl-4-sulfanylpiperidine-1-carboxylic acid
SMILESCC1(S)CCN(C(=O)O)CC1
InChIInChI=1S/C7H13NO2S/c1-7(11)2-4-8(5-3-7)6(9)10/h11H,2-5H2,1H3,(H,9,10)
InChIKeyBDUWTYXKRHVKRH-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.45
Rot. Bonds

About 4-methyl-4-sulfanylpiperidine-1-carboxylic acid

4-methyl-4-sulfanylpiperidine-1-carboxylic acid (PubChem CID 134329001) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 4-methyl-4-sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-sulfanylpiperidine-1-carboxylic acid
PubChem CID134329001
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name4-methyl-4-sulfanylpiperidine-1-carboxylic acid
SMILESCC1(S)CCN(C(=O)O)CC1
InChIInChI=1S/C7H13NO2S/c1-7(11)2-4-8(5-3-7)6(9)10/h11H,2-5H2,1H3,(H,9,10)
InChIKeyBDUWTYXKRHVKRH-UHFFFAOYSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-methylpiperidine-1-carboxylic acid
CID 22507740
4-methyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylic acid
CID 68759041
1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one
CID 123989065
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
4-(3-aminopropyl)-4-methylpiperidine-1-carboxylic acid
CID 154223183
4-methyl-4-(4-oxopiperidin-1-yl)piperidine-1-carboxylic acid
CID 68631599
3-fluoro-4-hydroxy-3,4-dimethylpiperidine-1-carboxylic acid
CID 156538627
4-hydroxy-3,3-dimethyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 90970306
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylpiperidine-1-carboxylic acid
CID 69088167
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
4-(hydroxymethyl)-4-(methylcarbamoyl)piperidine-1-carboxylic acid
CID 71118297
3-tert-butyl-2-oxa-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 90725084

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-methyl-4-sulfanylpiperidine-1-carboxylic acid (CID 134329001) is 4-methyl-4-sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-methyl-4-sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-methyl-4-sulfanylpiperidine-1-carboxylic acid is CC1(S)CCN(C(=O)O)CC1.
What is the InChIKey of 4-methyl-4-sulfanylpiperidine-1-carboxylic acid?
The InChIKey is BDUWTYXKRHVKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(11)2-4-8(5-3-7)6(9)10/h11H,2-5H2,1H3,(H,9,10).
What are the key properties of 4-methyl-4-sulfanylpiperidine-1-carboxylic acid?
4-methyl-4-sulfanylpiperidine-1-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 134329001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).