1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid

C13H23NO2S — CID 79955917

IUPAC1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid
SMILESCC1(C)CCSCC1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO2S/c1-13(2)5-7-17-9-11(13)14-6-3-4-10(8-14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyGNYQQPFQJNXGNC-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.31
Rot. Bonds2

About 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid

1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid (PubChem CID 79955917) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid
PubChem CID79955917
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid
SMILESCC1(C)CCSCC1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO2S/c1-13(2)5-7-17-9-11(13)14-6-3-4-10(8-14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyGNYQQPFQJNXGNC-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid
CID 79853568
1-(4,4-dimethylthian-3-yl)-3-methylpiperidin-4-amine
CID 79948080
2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid
CID 79955473
7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79955922
1-(2,2-dimethylcyclopentyl)piperidine-4-carboxylic acid
CID 79863529
1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 3162006
(3R)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 81119321
(3R)-1-(2,2-dimethylcyclopropanecarbonyl)piperidine-3-carboxylic acid
CID 107000484
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
1-(2-aminospiro[2.5]octan-6-yl)piperidine-3-carboxylic acid
CID 165487197

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid (CID 79955917) is 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid is CC1(C)CCSCC1N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid?
The InChIKey is GNYQQPFQJNXGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-13(2)5-7-17-9-11(13)14-6-3-4-10(8-14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid?
1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid has a molecular weight of 257.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 79955917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).