3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide

C11H22N2O2S — CID 63922407

IUPAC3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
SMILESCC1CNCCN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C11H22N2O2S/c1-10-7-12-4-5-13(8-10)11-3-2-6-16(14,15)9-11/h10-12H,2-9H2,1H3
InChIKeyIMUWUPSWSJDJMK-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.10
Rot. Bonds1

About 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide

3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide (PubChem CID 63922407) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
PubChem CID63922407
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
SMILESCC1CNCCN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C11H22N2O2S/c1-10-7-12-4-5-13(8-10)11-3-2-6-16(14,15)9-11/h10-12H,2-9H2,1H3
InChIKeyIMUWUPSWSJDJMK-UHFFFAOYSA-N
XLogP0.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide
CID 63924763
6-methyl-1-(3-methylcyclopentyl)-1,4-diazepane
CID 114550967
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
1-(1,1-dioxothian-3-yl)-N,3-dimethylpiperidin-4-amine
CID 63922163
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525
3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
CID 64951788
3-(2,8-diazaspiro[5.5]undecan-2-yl)thiane 1,1-dioxide
CID 102849442
1-(2,2-dimethylcyclohexyl)-6-methyl-1,4-diazepane
CID 79879039
3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
CID 115101656
(3R)-3-methyl-1-[(3S)-piperidin-3-yl]piperidine
CID 124559640
(3S)-3-methyl-1-[(3S)-piperidin-3-yl]piperidine
CID 124559639
3-methyl-1-(oxan-3-yl)-1,5-diazocane
CID 63361265

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The IUPAC name of 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide (CID 63922407) is 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The canonical SMILES for 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide is CC1CNCCN(C2CCCS(=O)(=O)C2)C1.
What is the InChIKey of 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The InChIKey is IMUWUPSWSJDJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-10-7-12-4-5-13(8-10)11-3-2-6-16(14,15)9-11/h10-12H,2-9H2,1H3.
What are the key properties of 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide has a molecular weight of 246.38 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide is sourced from PubChem (CID 63922407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).