methane;1-(2-methylsulfonylethyl)-1,4-diazepane

C9H22N2O2S — CID 159614898

IUPACmethane;1-(2-methylsulfonylethyl)-1,4-diazepane
SMILESC.CS(=O)(=O)CCN1CCCNCC1
InChIInChI=1S/C8H18N2O2S.CH4/c1-13(11,12)8-7-10-5-2-3-9-4-6-10;/h9H,2-8H2,1H3;1H4
InChIKeyMNDWXKBCCMJVOZ-UHFFFAOYSA-N
MW222.35 g/mol
LogP-0.04
Rot. Bonds3

About methane;1-(2-methylsulfonylethyl)-1,4-diazepane

methane;1-(2-methylsulfonylethyl)-1,4-diazepane (PubChem CID 159614898) has the molecular formula C9H22N2O2S and a molecular weight of 222.35 g/mol. Its IUPAC name is methane;1-(2-methylsulfonylethyl)-1,4-diazepane.

Molecular Properties

Compound Namemethane;1-(2-methylsulfonylethyl)-1,4-diazepane
PubChem CID159614898
Molecular FormulaC9H22N2O2S
Molecular Weight222.35 g/mol
Exact Mass222.14
IUPAC Namemethane;1-(2-methylsulfonylethyl)-1,4-diazepane
SMILESC.CS(=O)(=O)CCN1CCCNCC1
InChIInChI=1S/C8H18N2O2S.CH4/c1-13(11,12)8-7-10-5-2-3-9-4-6-10;/h9H,2-8H2,1H3;1H4
InChIKeyMNDWXKBCCMJVOZ-UHFFFAOYSA-N
XLogP-0.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methane;1-(2-methylsulfonylethyl)-1,4-diazepane?
The IUPAC name of methane;1-(2-methylsulfonylethyl)-1,4-diazepane (CID 159614898) is methane;1-(2-methylsulfonylethyl)-1,4-diazepane.
What is the SMILES notation for methane;1-(2-methylsulfonylethyl)-1,4-diazepane?
The canonical SMILES for methane;1-(2-methylsulfonylethyl)-1,4-diazepane is C.CS(=O)(=O)CCN1CCCNCC1.
What is the InChIKey of methane;1-(2-methylsulfonylethyl)-1,4-diazepane?
The InChIKey is MNDWXKBCCMJVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S.CH4/c1-13(11,12)8-7-10-5-2-3-9-4-6-10;/h9H,2-8H2,1H3;1H4.
What are the key properties of methane;1-(2-methylsulfonylethyl)-1,4-diazepane?
methane;1-(2-methylsulfonylethyl)-1,4-diazepane has a molecular weight of 222.35 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(2-methylsulfonylethyl)-1,4-diazepane is sourced from PubChem (CID 159614898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).