N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine

C10H19NO2S — CID 107295869

IUPACN-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine
SMILESC1CC(CNCC2CCSC2)OCO1
InChIInChI=1S/C10H19NO2S/c1-3-12-8-13-10(1)6-11-5-9-2-4-14-7-9/h9-11H,1-8H2
InChIKeyQKJHMFGNOKCIFD-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.09
Rot. Bonds4

About N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine

N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine (PubChem CID 107295869) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine
PubChem CID107295869
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine
SMILESC1CC(CNCC2CCSC2)OCO1
InChIInChI=1S/C10H19NO2S/c1-3-12-8-13-10(1)6-11-5-9-2-4-14-7-9/h9-11H,1-8H2
InChIKeyQKJHMFGNOKCIFD-UHFFFAOYSA-N
XLogP1.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine (CID 107295869) is N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine is C1CC(CNCC2CCSC2)OCO1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine?
The InChIKey is QKJHMFGNOKCIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-12-8-13-10(1)6-11-5-9-2-4-14-7-9/h9-11H,1-8H2.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine?
N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine has a molecular weight of 217.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).