1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid

C11H19NO4S2 — CID 172500690

IUPAC1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)C2CCSCC2)C1
InChIInChI=1S/C11H19NO4S2/c13-11(14)9-2-1-5-12(8-9)18(15,16)10-3-6-17-7-4-10/h9-10H,1-8H2,(H,13,14)
InChIKeyFMYOLUNIMJSHGH-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.01
Rot. Bonds3

About 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid

1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 172500690) has the molecular formula C11H19NO4S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid
PubChem CID172500690
Molecular FormulaC11H19NO4S2
Molecular Weight293.41 g/mol
Exact Mass293.08
IUPAC Name1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)C2CCSCC2)C1
InChIInChI=1S/C11H19NO4S2/c13-11(14)9-2-1-5-12(8-9)18(15,16)10-3-6-17-7-4-10/h9-10H,1-8H2,(H,13,14)
InChIKeyFMYOLUNIMJSHGH-UHFFFAOYSA-N
XLogP1.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 81126357
1-(1,4-thiazepan-4-ylsulfonyl)piperidine-3-carboxylic acid
CID 61419208
1-cyclohexylsulfonylpyrrolidine-3-carboxylic acid
CID 55150630
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
1-[methyl(thiolan-3-yl)sulfamoyl]piperidine-3-carboxylic acid
CID 60858102
(3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid
CID 81126424
1-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 106668312
1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030464
1-(3-aminopiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 61403844
1-[4-(trifluoromethyl)cyclohexyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122068417
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
1-(dimethylaminosulfamoyl)piperidine-3-carboxylic acid
CID 83003975

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid (CID 172500690) is 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)C2CCSCC2)C1.
What is the InChIKey of 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is FMYOLUNIMJSHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S2/c13-11(14)9-2-1-5-12(8-9)18(15,16)10-3-6-17-7-4-10/h9-10H,1-8H2,(H,13,14).
What are the key properties of 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid?
1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 172500690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).