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

C12H24N2O2S — CID 115048679

IUPAC[1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine
SMILESNCC1CCCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H24N2O2S/c13-10-11-2-1-6-14(7-3-11)12-4-8-17(15,16)9-5-12/h11-12H,1-10,13H2
InChIKeyZNPZPPWGFYEUHI-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.62
Rot. Bonds2

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

[1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine (PubChem CID 115048679) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is [1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine.

Molecular Properties

Compound Name[1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine
PubChem CID115048679
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name[1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine
SMILESNCC1CCCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H24N2O2S/c13-10-11-2-1-6-14(7-3-11)12-4-8-17(15,16)9-5-12/h11-12H,1-10,13H2
InChIKeyZNPZPPWGFYEUHI-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine?
The IUPAC name of [1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine (CID 115048679) is [1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine.
What is the SMILES notation for [1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine?
The canonical SMILES for [1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine is NCC1CCCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of [1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine?
The InChIKey is ZNPZPPWGFYEUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c13-10-11-2-1-6-14(7-3-11)12-4-8-17(15,16)9-5-12/h11-12H,1-10,13H2.
What are the key properties of [1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine?
[1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine has a molecular weight of 260.40 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothian-4-yl)azepan-4-yl]methanamine is sourced from PubChem (CID 115048679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).