3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide

C11H22N2O2S — CID 131900132

IUPAC3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(CCN2CCCNCC2)C1
InChIInChI=1S/C11H22N2O2S/c14-16(15)9-3-11(10-16)2-7-13-6-1-4-12-5-8-13/h11-12H,1-10H2
InChIKeyRRMBCFKJRHNGSK-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.11
Rot. Bonds3

About 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide

3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide (PubChem CID 131900132) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide
PubChem CID131900132
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(CCN2CCCNCC2)C1
InChIInChI=1S/C11H22N2O2S/c14-16(15)9-3-11(10-16)2-7-13-6-1-4-12-5-8-13/h11-12H,1-10H2
InChIKeyRRMBCFKJRHNGSK-UHFFFAOYSA-N
XLogP0.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide
CID 115100681
3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide
CID 134703928
4-(2-piperidin-3-ylethyl)-1,4-thiazinane 1,1-dioxide
CID 62356507
3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide
CID 117269273
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
1-methyl-4-(2-piperidin-3-ylethyl)-1,4-diazepane
CID 62357709
3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
CID 64949167
2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102883320
N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide
CID 108517864
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
CID 115101257

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide (CID 131900132) is 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide is O=S1(=O)CCC(CCN2CCCNCC2)C1.
What is the InChIKey of 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide?
The InChIKey is RRMBCFKJRHNGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c14-16(15)9-3-11(10-16)2-7-13-6-1-4-12-5-8-13/h11-12H,1-10H2.
What are the key properties of 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide?
3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide has a molecular weight of 246.38 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 131900132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).