4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine

C11H22N2O2S — CID 63624640

IUPAC4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine
SMILESCC1CCCN(C2CS(=O)(=O)CC2N)CC1
InChIInChI=1S/C11H22N2O2S/c1-9-3-2-5-13(6-4-9)11-8-16(14,15)7-10(11)12/h9-11H,2-8,12H2,1H3
InChIKeyQEJNJOVFZYZUBG-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.23
Rot. Bonds1

About 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine

4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine (PubChem CID 63624640) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine
PubChem CID63624640
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine
SMILESCC1CCCN(C2CS(=O)(=O)CC2N)CC1
InChIInChI=1S/C11H22N2O2S/c1-9-3-2-5-13(6-4-9)11-8-16(14,15)7-10(11)12/h9-11H,2-8,12H2,1H3
InChIKeyQEJNJOVFZYZUBG-UHFFFAOYSA-N
XLogP0.23
TPSA63.40 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 ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine?
The IUPAC name of 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine (CID 63624640) is 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine is CC1CCCN(C2CS(=O)(=O)CC2N)CC1.
What is the InChIKey of 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine?
The InChIKey is QEJNJOVFZYZUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-9-3-2-5-13(6-4-9)11-8-16(14,15)7-10(11)12/h9-11H,2-8,12H2,1H3.
What are the key properties of 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine?
4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine has a molecular weight of 246.38 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylazepan-1-yl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 63624640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).