1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine

C10H17NO2S — CID 161215261

IUPAC1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine
SMILESCC1=CCC(C)C(S(C)(=O)=O)=CN1C
InChIInChI=1S/C10H17NO2S/c1-8-5-6-9(2)11(3)7-10(8)14(4,12)13/h6-8H,5H2,1-4H3
InChIKeyUWTUPAOIMNZRFF-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.75
Rot. Bonds1

About 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine

1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine (PubChem CID 161215261) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine.

Molecular Properties

Compound Name1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine
PubChem CID161215261
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine
SMILESCC1=CCC(C)C(S(C)(=O)=O)=CN1C
InChIInChI=1S/C10H17NO2S/c1-8-5-6-9(2)11(3)7-10(8)14(4,12)13/h6-8H,5H2,1-4H3
InChIKeyUWTUPAOIMNZRFF-UHFFFAOYSA-N
XLogP1.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine?
The IUPAC name of 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine (CID 161215261) is 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine.
What is the SMILES notation for 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine?
The canonical SMILES for 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine is CC1=CCC(C)C(S(C)(=O)=O)=CN1C.
What is the InChIKey of 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine?
The InChIKey is UWTUPAOIMNZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-8-5-6-9(2)11(3)7-10(8)14(4,12)13/h6-8H,5H2,1-4H3.
What are the key properties of 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine?
1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine has a molecular weight of 215.32 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethyl-6-methylsulfonyl-4,5-dihydroazepine is sourced from PubChem (CID 161215261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).