1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid

C12H19NO5S2 — CID 43354269

IUPAC1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H19NO5S2/c14-11(7-19-10-3-6-20(17,18)8-10)13-4-1-9(2-5-13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyKZYAONXXOQZXLU-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.23
Rot. Bonds4

About 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 43354269) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID43354269
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H19NO5S2/c14-11(7-19-10-3-6-20(17,18)8-10)13-4-1-9(2-5-13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyKZYAONXXOQZXLU-UHFFFAOYSA-N
XLogP0.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-Dioxidotetrahydro-3-thienyl)-4-piperidinecarboxylic acid
CID 16226756
1-(1,1-Dioxothiolan-3-yl)piperidine-4-carboxylic acid hydrochloride
CID 16255280
1-(2-Ethylsulfonylethyl)piperidine-4-carboxylic acid
CID 43808024
4-[3-Ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 58091826
4-Ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid
CID 69187514
4-Methylsulfonylpiperidine-1,4-dicarboxylic acid
CID 90423699
Deuteriomethane;ethane;1-(2-ethylsulfonylethyl)piperidine-4-carboxylic acid
CID 90708596
1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxylic acid
CID 7130989
1-[(3S)-1,1-dioxothiolan-3-yl]piperidine-4-carboxylic acid
CID 7130991
1-(2-Butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 43092584
1-(1,1-Dioxothiolan-3-yl)sulfonylpiperidine-4-carboxylic acid
CID 43169510
1-(3-Methylsulfonylpropanoyl)piperidine-4-carboxylic acid
CID 43354145

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 43354269) is 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CSC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is KZYAONXXOQZXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c14-11(7-19-10-3-6-20(17,18)8-10)13-4-1-9(2-5-13)12(15)16/h9-10H,1-8H2,(H,15,16).
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43354269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).