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

C8H18N2O2S — CID 67417509

IUPAC2-(2-methylsulfonylethyl)-1,4-diazepane
SMILESCS(=O)(=O)CCC1CNCCCN1
InChIInChI=1S/C8H18N2O2S/c1-13(11,12)6-3-8-7-9-4-2-5-10-8/h8-10H,2-7H2,1H3
InChIKeyGXEQFUJWVPJLBI-UHFFFAOYSA-N
MW206.31 g/mol
LogP-0.63
Rot. Bonds3

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

2-(2-methylsulfonylethyl)-1,4-diazepane (PubChem CID 67417509) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)-1,4-diazepane.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)-1,4-diazepane
PubChem CID67417509
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name2-(2-methylsulfonylethyl)-1,4-diazepane
SMILESCS(=O)(=O)CCC1CNCCCN1
InChIInChI=1S/C8H18N2O2S/c1-13(11,12)6-3-8-7-9-4-2-5-10-8/h8-10H,2-7H2,1H3
InChIKeyGXEQFUJWVPJLBI-UHFFFAOYSA-N
XLogP-0.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)-1,4-diazepane?
The IUPAC name of 2-(2-methylsulfonylethyl)-1,4-diazepane (CID 67417509) is 2-(2-methylsulfonylethyl)-1,4-diazepane.
What is the SMILES notation for 2-(2-methylsulfonylethyl)-1,4-diazepane?
The canonical SMILES for 2-(2-methylsulfonylethyl)-1,4-diazepane is CS(=O)(=O)CCC1CNCCCN1.
What is the InChIKey of 2-(2-methylsulfonylethyl)-1,4-diazepane?
The InChIKey is GXEQFUJWVPJLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-13(11,12)6-3-8-7-9-4-2-5-10-8/h8-10H,2-7H2,1H3.
What are the key properties of 2-(2-methylsulfonylethyl)-1,4-diazepane?
2-(2-methylsulfonylethyl)-1,4-diazepane has a molecular weight of 206.31 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)-1,4-diazepane is sourced from PubChem (CID 67417509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).