4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide

C12H24N2O2S — CID 54973485

IUPAC4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
SMILESCCC1CCN(C2CCS(=O)(=O)CC2)CCN1
InChIInChI=1S/C12H24N2O2S/c1-2-11-3-7-14(8-6-13-11)12-4-9-17(15,16)10-5-12/h11-13H,2-10H2,1H3
InChIKeyRERVWLQRNNOICS-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.64
Rot. Bonds2

About 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide

4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide (PubChem CID 54973485) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
PubChem CID54973485
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
SMILESCCC1CCN(C2CCS(=O)(=O)CC2)CCN1
InChIInChI=1S/C12H24N2O2S/c1-2-11-3-7-14(8-6-13-11)12-4-9-17(15,16)10-5-12/h11-13H,2-10H2,1H3
InChIKeyRERVWLQRNNOICS-UHFFFAOYSA-N
XLogP0.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide (CID 54973485) is 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide is CCC1CCN(C2CCS(=O)(=O)CC2)CCN1.
What is the InChIKey of 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The InChIKey is RERVWLQRNNOICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-2-11-3-7-14(8-6-13-11)12-4-9-17(15,16)10-5-12/h11-13H,2-10H2,1H3.
What are the key properties of 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide is sourced from PubChem (CID 54973485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).