1-methylsulfonyl-1,4-diazepine

C6H8N2O2S — CID 22061360

IUPAC1-methylsulfonyl-1,4-diazepine
SMILESCS(=O)(=O)N1C=CC=NC=C1
InChIInChI=1S/C6H8N2O2S/c1-11(9,10)8-5-2-3-7-4-6-8/h2-6H,1H3
InChIKeyFJHUHRGJVDKOHL-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.32
Rot. Bonds1

About 1-methylsulfonyl-1,4-diazepine

1-methylsulfonyl-1,4-diazepine (PubChem CID 22061360) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 1-methylsulfonyl-1,4-diazepine.

Molecular Properties

Compound Name1-methylsulfonyl-1,4-diazepine
PubChem CID22061360
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name1-methylsulfonyl-1,4-diazepine
SMILESCS(=O)(=O)N1C=CC=NC=C1
InChIInChI=1S/C6H8N2O2S/c1-11(9,10)8-5-2-3-7-4-6-8/h2-6H,1H3
InChIKeyFJHUHRGJVDKOHL-UHFFFAOYSA-N
XLogP0.32
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1,4-diazepine?
The IUPAC name of 1-methylsulfonyl-1,4-diazepine (CID 22061360) is 1-methylsulfonyl-1,4-diazepine.
What is the SMILES notation for 1-methylsulfonyl-1,4-diazepine?
The canonical SMILES for 1-methylsulfonyl-1,4-diazepine is CS(=O)(=O)N1C=CC=NC=C1.
What is the InChIKey of 1-methylsulfonyl-1,4-diazepine?
The InChIKey is FJHUHRGJVDKOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-11(9,10)8-5-2-3-7-4-6-8/h2-6H,1H3.
What are the key properties of 1-methylsulfonyl-1,4-diazepine?
1-methylsulfonyl-1,4-diazepine has a molecular weight of 172.21 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1,4-diazepine is sourced from PubChem (CID 22061360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).