6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine

C9H20N2O2S — CID 163906891

IUPAC6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine
SMILESCC(C)N1CCS(=O)(=O)CC(C)(N)C1
InChIInChI=1S/C9H20N2O2S/c1-8(2)11-4-5-14(12,13)7-9(3,10)6-11/h8H,4-7,10H2,1-3H3
InChIKeyQORTVTUCEXMUCE-UHFFFAOYSA-N
MW220.34 g/mol
LogP-0.16
Rot. Bonds1

About 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine

6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine (PubChem CID 163906891) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine.

Molecular Properties

Compound Name6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine
PubChem CID163906891
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine
SMILESCC(C)N1CCS(=O)(=O)CC(C)(N)C1
InChIInChI=1S/C9H20N2O2S/c1-8(2)11-4-5-14(12,13)7-9(3,10)6-11/h8H,4-7,10H2,1-3H3
InChIKeyQORTVTUCEXMUCE-UHFFFAOYSA-N
XLogP-0.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine?
The IUPAC name of 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine (CID 163906891) is 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine.
What is the SMILES notation for 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine?
The canonical SMILES for 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine is CC(C)N1CCS(=O)(=O)CC(C)(N)C1.
What is the InChIKey of 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine?
The InChIKey is QORTVTUCEXMUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-8(2)11-4-5-14(12,13)7-9(3,10)6-11/h8H,4-7,10H2,1-3H3.
What are the key properties of 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine?
6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine has a molecular weight of 220.34 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazepan-6-amine is sourced from PubChem (CID 163906891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).