1-(2-methylsulfinylethyl)-1,4-diazepane

C8H18N2OS — CID 84662880

IUPAC1-(2-methylsulfinylethyl)-1,4-diazepane
SMILESCS(=O)CCN1CCCNCC1
InChIInChI=1S/C8H18N2OS/c1-12(11)8-7-10-5-2-3-9-4-6-10/h9H,2-8H2,1H3
InChIKeyNDCMFJCBMGAGFX-UHFFFAOYSA-N
MW190.31 g/mol
LogP-0.34
Rot. Bonds3

About 1-(2-methylsulfinylethyl)-1,4-diazepane

1-(2-methylsulfinylethyl)-1,4-diazepane (PubChem CID 84662880) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-(2-methylsulfinylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methylsulfinylethyl)-1,4-diazepane
PubChem CID84662880
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name1-(2-methylsulfinylethyl)-1,4-diazepane
SMILESCS(=O)CCN1CCCNCC1
InChIInChI=1S/C8H18N2OS/c1-12(11)8-7-10-5-2-3-9-4-6-10/h9H,2-8H2,1H3
InChIKeyNDCMFJCBMGAGFX-UHFFFAOYSA-N
XLogP-0.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylsulfinylpropyl)-1,4-diazepane
CID 84672724
2-(1,4-diazepan-1-yl)ethanesulfinic acid
CID 84664343
1-(2-methylsulfinylethyl)piperidine
CID 66695248
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
1-butyl-1,4-diazepane;ethane
CID 168976024
1-(2-piperazin-1-ylethyl)azocane
CID 60851971
1-(3-methylsulfinylpropyl)pyrrolidine
CID 154648174
N-[2-(1,4-diazepan-1-yl)ethyl]acetamide
CID 43162540
1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane
CID 62832597
8-(1,4-diazepan-1-yl)octan-2-one
CID 18958812
2-[4-[2-(1,4-diazepan-1-yl)ethyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62887962

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfinylethyl)-1,4-diazepane?
The IUPAC name of 1-(2-methylsulfinylethyl)-1,4-diazepane (CID 84662880) is 1-(2-methylsulfinylethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-methylsulfinylethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-methylsulfinylethyl)-1,4-diazepane is CS(=O)CCN1CCCNCC1.
What is the InChIKey of 1-(2-methylsulfinylethyl)-1,4-diazepane?
The InChIKey is NDCMFJCBMGAGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-12(11)8-7-10-5-2-3-9-4-6-10/h9H,2-8H2,1H3.
What are the key properties of 1-(2-methylsulfinylethyl)-1,4-diazepane?
1-(2-methylsulfinylethyl)-1,4-diazepane has a molecular weight of 190.31 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfinylethyl)-1,4-diazepane is sourced from PubChem (CID 84662880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).