2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone

C12H21NO4S2 — CID 43572871

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSC1CCS(=O)(=O)C1)N1CCCCC1CO
InChIInChI=1S/C12H21NO4S2/c14-7-10-3-1-2-5-13(10)12(15)8-18-11-4-6-19(16,17)9-11/h10-11,14H,1-9H2
InChIKeyJUOZXOYSKPZJIV-UHFFFAOYSA-N
MW307.44 g/mol
LogP0.28
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone

2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 43572871) has the molecular formula C12H21NO4S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID43572871
Molecular FormulaC12H21NO4S2
Molecular Weight307.44 g/mol
Exact Mass307.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSC1CCS(=O)(=O)C1)N1CCCCC1CO
InChIInChI=1S/C12H21NO4S2/c14-7-10-3-1-2-5-13(10)12(15)8-18-11-4-6-19(16,17)9-11/h10-11,14H,1-9H2
InChIKeyJUOZXOYSKPZJIV-UHFFFAOYSA-N
XLogP0.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 60667109
1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95572289
2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79029120
(1,1-dioxothiolan-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636225
2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 3094616
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636535
[1-(1,1-dioxothiolan-3-yl)piperidin-2-yl]methanol
CID 62021749
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
CID 61009428
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (CID 43572871) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CSC1CCS(=O)(=O)C1)N1CCCCC1CO.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is JUOZXOYSKPZJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S2/c14-7-10-3-1-2-5-13(10)12(15)8-18-11-4-6-19(16,17)9-11/h10-11,14H,1-9H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 307.44 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 43572871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).