1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane

C9H17F3N2OS — CID 103372129

IUPAC1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCS(=O)CCN1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C9H17F3N2OS/c1-16(15)5-4-14-3-2-13-6-8(7-14)9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyLTLMCKFNTVSLGB-UHFFFAOYSA-N
MW258.31 g/mol
LogP0.45
Rot. Bonds3

About 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane

1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372129) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372129
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCS(=O)CCN1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C9H17F3N2OS/c1-16(15)5-4-14-3-2-13-6-8(7-14)9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyLTLMCKFNTVSLGB-UHFFFAOYSA-N
XLogP0.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372129) is 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane is CS(=O)CCN1CCNCC(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is LTLMCKFNTVSLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-16(15)5-4-14-3-2-13-6-8(7-14)9(10,11)12/h8,13H,2-7H2,1H3.
What are the key properties of 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane?
1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 258.31 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).