2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide

C9H19N3O2S — CID 115100971

IUPAC2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCN1CCC(N2CCNCCS2(=O)=O)C1
InChIInChI=1S/C9H19N3O2S/c1-11-5-2-9(8-11)12-6-3-10-4-7-15(12,13)14/h9-10H,2-8H2,1H3
InChIKeyXWQBKNQHDIYGEO-UHFFFAOYSA-N
MW233.34 g/mol
LogP-1.07
Rot. Bonds1

About 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide

2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115100971) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115100971
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESCN1CCC(N2CCNCCS2(=O)=O)C1
InChIInChI=1S/C9H19N3O2S/c1-11-5-2-9(8-11)12-6-3-10-4-7-15(12,13)14/h9-10H,2-8H2,1H3
InChIKeyXWQBKNQHDIYGEO-UHFFFAOYSA-N
XLogP-1.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115100972
1-[(3S)-1-methylpyrrolidin-3-yl]piperazine
CID 94910735
2-cyclopropyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015210
2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide
CID 115101005
1-[[1-(1-methylpyrrolidin-3-yl)piperidin-4-yl]methyl]piperazine
CID 167091333
2-(azepan-4-yl)-1,2-thiazolidine 1,1-dioxide
CID 103655491
2-(1-tert-butylpyrrolidin-3-yl)-1,2-thiazolidine 1,1-dioxide
CID 59641762
1-(1-methylpiperidin-4-yl)imino-1,4-thiazinane 1-oxide
CID 156804598
1-(1-methylpyrrolidin-3-yl)imidazolidin-2-one
CID 115370558
1-[2-(1-methylpyrrolidin-3-yl)ethynyl]piperazine
CID 170617137
2-cyclopentyl-4-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016628
2-pyrrolidin-3-ylthiazinane 1,1-dioxide
CID 83819748

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide (CID 115100971) is 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide is CN1CCC(N2CCNCCS2(=O)=O)C1.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is XWQBKNQHDIYGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-11-5-2-9(8-11)12-6-3-10-4-7-15(12,13)14/h9-10H,2-8H2,1H3.
What are the key properties of 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide?
2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 233.34 g/mol, XLogP of -1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115100971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).