2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone

C10H18N2O3S — CID 80520589

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CS(=O)(=O)CCN1)N1CCCC1
InChIInChI=1S/C10H18N2O3S/c13-10(12-4-1-2-5-12)7-9-8-16(14,15)6-3-11-9/h9,11H,1-8H2
InChIKeyLJVBPLRCAOAVHF-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.61
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 80520589) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone
PubChem CID80520589
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CS(=O)(=O)CCN1)N1CCCC1
InChIInChI=1S/C10H18N2O3S/c13-10(12-4-1-2-5-12)7-9-8-16(14,15)6-3-11-9/h9,11H,1-8H2
InChIKeyLJVBPLRCAOAVHF-UHFFFAOYSA-N
XLogP-0.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-piperazin-1-ylethanone
CID 80519969
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 80519951
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107216959
4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]piperazin-2-one
CID 80519900
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 107454712
1-(1,3-dihydroisoindol-2-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 80520763
(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 80520090
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 80520774
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
2-[(2S)-piperidin-2-yl]-1-pyrrolidin-1-ylethanone
CID 29083930
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102932565

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone (CID 80520589) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone is O=C(CC1CS(=O)(=O)CCN1)N1CCCC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is LJVBPLRCAOAVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c13-10(12-4-1-2-5-12)7-9-8-16(14,15)6-3-11-9/h9,11H,1-8H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 246.33 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 80520589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).