6-methyl-1,1-dioxo-1,4-thiazepan-6-amine

C6H14N2O2S — CID 123486499

IUPAC6-methyl-1,1-dioxo-1,4-thiazepan-6-amine
SMILESCC1(N)CNCCS(=O)(=O)C1
InChIInChI=1S/C6H14N2O2S/c1-6(7)4-8-2-3-11(9,10)5-6/h8H,2-5,7H2,1H3
InChIKeyAVHAWXQKSOJIBV-UHFFFAOYSA-N
MW178.26 g/mol
LogP-1.28
Rot. Bonds

About 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine

6-methyl-1,1-dioxo-1,4-thiazepan-6-amine (PubChem CID 123486499) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine.

Molecular Properties

Compound Name6-methyl-1,1-dioxo-1,4-thiazepan-6-amine
PubChem CID123486499
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name6-methyl-1,1-dioxo-1,4-thiazepan-6-amine
SMILESCC1(N)CNCCS(=O)(=O)C1
InChIInChI=1S/C6H14N2O2S/c1-6(7)4-8-2-3-11(9,10)5-6/h8H,2-5,7H2,1H3
InChIKeyAVHAWXQKSOJIBV-UHFFFAOYSA-N
XLogP-1.28
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine?
The IUPAC name of 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine (CID 123486499) is 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine.
What is the SMILES notation for 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine?
The canonical SMILES for 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine is CC1(N)CNCCS(=O)(=O)C1.
What is the InChIKey of 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine?
The InChIKey is AVHAWXQKSOJIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-6(7)4-8-2-3-11(9,10)5-6/h8H,2-5,7H2,1H3.
What are the key properties of 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine?
6-methyl-1,1-dioxo-1,4-thiazepan-6-amine has a molecular weight of 178.26 g/mol, XLogP of -1.28, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,1-dioxo-1,4-thiazepan-6-amine is sourced from PubChem (CID 123486499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).