4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide

C11H22N2O2S — CID 64943551

IUPAC4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
SMILESCC1CN(C2CCS(=O)(=O)CC2)CCCN1
InChIInChI=1S/C11H22N2O2S/c1-10-9-13(6-2-5-12-10)11-3-7-16(14,15)8-4-11/h10-12H,2-9H2,1H3
InChIKeyFKECMFYQRCCTDE-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.25
Rot. Bonds1

About 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide

4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide (PubChem CID 64943551) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
PubChem CID64943551
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
SMILESCC1CN(C2CCS(=O)(=O)CC2)CCCN1
InChIInChI=1S/C11H22N2O2S/c1-10-9-13(6-2-5-12-10)11-3-7-16(14,15)8-4-11/h10-12H,2-9H2,1H3
InChIKeyFKECMFYQRCCTDE-UHFFFAOYSA-N
XLogP0.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide (CID 64943551) is 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide is CC1CN(C2CCS(=O)(=O)CC2)CCCN1.
What is the InChIKey of 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The InChIKey is FKECMFYQRCCTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-10-9-13(6-2-5-12-10)11-3-7-16(14,15)8-4-11/h10-12H,2-9H2,1H3.
What are the key properties of 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide has a molecular weight of 246.38 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide is sourced from PubChem (CID 64943551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).