1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane

C11H21F3N2OS — CID 103372139

IUPAC1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC(CCS(C)=O)N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C11H21F3N2OS/c1-9(3-6-18(2)17)16-5-4-15-7-10(8-16)11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyXJVZTWYFFRNXNB-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.23
Rot. Bonds4

About 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane

1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372139) has the molecular formula C11H21F3N2OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372139
Molecular FormulaC11H21F3N2OS
Molecular Weight286.36 g/mol
Exact Mass286.13
IUPAC Name1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC(CCS(C)=O)N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C11H21F3N2OS/c1-9(3-6-18(2)17)16-5-4-15-7-10(8-16)11(12,13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyXJVZTWYFFRNXNB-UHFFFAOYSA-N
XLogP1.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372139) is 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane is CC(CCS(C)=O)N1CCNCC(C(F)(F)F)C1.
What is the InChIKey of 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is XJVZTWYFFRNXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2OS/c1-9(3-6-18(2)17)16-5-4-15-7-10(8-16)11(12,13)14/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane?
1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 286.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).