2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide

C8H17N3O2S — CID 115101005

IUPAC2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCNCCN1C1CCCN1
InChIInChI=1S/C8H17N3O2S/c12-14(13)7-5-9-4-6-11(14)8-2-1-3-10-8/h8-10H,1-7H2
InChIKeyBRPPAZOEBAOMKG-UHFFFAOYSA-N
MW219.31 g/mol
LogP-1.07
Rot. Bonds1

About 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide

2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115101005) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115101005
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCNCCN1C1CCCN1
InChIInChI=1S/C8H17N3O2S/c12-14(13)7-5-9-4-6-11(14)8-2-1-3-10-8/h8-10H,1-7H2
InChIKeyBRPPAZOEBAOMKG-UHFFFAOYSA-N
XLogP-1.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015210
2-(1-methylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115100971
2-(1-ethylpyrrolidin-3-yl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115100972
2-(azepan-4-yl)-1,2-thiazolidine 1,1-dioxide
CID 103655491
1-methyl-4-[(2S)-pyrrolidin-2-yl]piperazine
CID 129370918
2-pyrrolidin-3-ylthiazinane 1,1-dioxide
CID 83819748
2-cyclopentyl-4-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016628
1-pyrrolidin-2-ylazetidin-2-one
CID 112546295
4-pyrrolidin-2-ylthiomorpholin-3-one
CID 112546378
2-prop-2-enyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117014276
2-(2-methylpiperidin-4-yl)thiazinane 1,1-dioxide
CID 106996411
1-(pyrrolidin-2-ylmethyl)piperazine
CID 53406264

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide (CID 115101005) is 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide is O=S1(=O)CCNCCN1C1CCCN1.
What is the InChIKey of 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is BRPPAZOEBAOMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S/c12-14(13)7-5-9-4-6-11(14)8-2-1-3-10-8/h8-10H,1-7H2.
What are the key properties of 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide?
2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 219.31 g/mol, XLogP of -1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115101005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).