(1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C12H22N2O3S — CID 104520841

IUPAC(1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H22N2O3S/c1-13-9-10-5-4-7-14(10)12(15)11-6-2-3-8-18(11,16)17/h10-11,13H,2-9H2,1H3
InChIKeyMGMJOEFBEKOESO-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.16
Rot. Bonds3

About (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 104520841) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID104520841
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H22N2O3S/c1-13-9-10-5-4-7-14(10)12(15)11-6-2-3-8-18(11,16)17/h10-11,13H,2-9H2,1H3
InChIKeyMGMJOEFBEKOESO-UHFFFAOYSA-N
XLogP0.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,1-dioxothian-2-yl)methanone
CID 104522504
(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635971
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 66569273
cyclopent-3-en-1-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316381
6-bicyclo[3.1.0]hexanyl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649432
1-[(2R)-2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 95037259
2-cyclopentyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81425480
N-cyclopentyl-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316412
[2-(methylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 119261277
(4-tert-butylcyclohexyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249081
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
CID 119650863
[2-(methylaminomethyl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 104856232

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 104520841) is (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MGMJOEFBEKOESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-13-9-10-5-4-7-14(10)12(15)11-6-2-3-8-18(11,16)17/h10-11,13H,2-9H2,1H3.
What are the key properties of (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 274.39 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 104520841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).