1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone

C12H22N2O4S2 — CID 155957890

IUPAC1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCCO1)N1CCNS(=O)(=O)CC1
InChIInChI=1S/C12H22N2O4S2/c15-12(10-19-9-11-3-1-2-7-18-11)14-5-4-13-20(16,17)8-6-14/h11,13H,1-10H2
InChIKeySTQASRLAXIAYRD-UHFFFAOYSA-N
MW322.45 g/mol
LogP0.05
Rot. Bonds4

About 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone

1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone (PubChem CID 155957890) has the molecular formula C12H22N2O4S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
PubChem CID155957890
Molecular FormulaC12H22N2O4S2
Molecular Weight322.45 g/mol
Exact Mass322.10
IUPAC Name1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCCO1)N1CCNS(=O)(=O)CC1
InChIInChI=1S/C12H22N2O4S2/c15-12(10-19-9-11-3-1-2-7-18-11)14-5-4-13-20(16,17)8-6-14/h11,13H,1-10H2
InChIKeySTQASRLAXIAYRD-UHFFFAOYSA-N
XLogP0.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119375866
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 119638279
1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone
CID 129358817
1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone
CID 124588083
1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119472660
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119468814
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 120738860
2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119453049
N-(2-aminoethyl)-1-[2-(oxan-2-ylmethylsulfanyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119481570
2-(oxan-2-ylmethylsulfanyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119513465
2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 119350079

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone (CID 155957890) is 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone is O=C(CSCC1CCCCO1)N1CCNS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone?
The InChIKey is STQASRLAXIAYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S2/c15-12(10-19-9-11-3-1-2-7-18-11)14-5-4-13-20(16,17)8-6-14/h11,13H,1-10H2.
What are the key properties of 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone?
1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone has a molecular weight of 322.45 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 155957890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).