[4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine

C12H24N2O2S — CID 54982901

IUPAC[4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine
SMILESNCC1(N2CCCCCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O2S/c13-11-12(5-9-17(15,16)10-6-12)14-7-3-1-2-4-8-14/h1-11,13H2
InChIKeyIYMYKJRVXRUWGF-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.77
Rot. Bonds2

About [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine

[4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine (PubChem CID 54982901) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine.

Molecular Properties

Compound Name[4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine
PubChem CID54982901
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name[4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine
SMILESNCC1(N2CCCCCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O2S/c13-11-12(5-9-17(15,16)10-6-12)14-7-3-1-2-4-8-14/h1-11,13H2
InChIKeyIYMYKJRVXRUWGF-UHFFFAOYSA-N
XLogP0.77
TPSA63.40 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 ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine?
The IUPAC name of [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine (CID 54982901) is [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine.
What is the SMILES notation for [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine?
The canonical SMILES for [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine is NCC1(N2CCCCCC2)CCS(=O)(=O)CC1.
What is the InChIKey of [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine?
The InChIKey is IYMYKJRVXRUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c13-11-12(5-9-17(15,16)10-6-12)14-7-3-1-2-4-8-14/h1-11,13H2.
What are the key properties of [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine?
[4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine has a molecular weight of 260.40 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)-1,1-dioxothian-4-yl]methanamine is sourced from PubChem (CID 54982901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).