2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine

C7H15NO2S — CID 43249403

IUPAC2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine
SMILESNCCSCC1CCOCO1
InChIInChI=1S/C7H15NO2S/c8-2-4-11-5-7-1-3-9-6-10-7/h7H,1-6,8H2
InChIKeyBNNICSQLHXIAJB-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.44
Rot. Bonds4

About 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine

2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine (PubChem CID 43249403) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine
PubChem CID43249403
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine
SMILESNCCSCC1CCOCO1
InChIInChI=1S/C7H15NO2S/c8-2-4-11-5-7-1-3-9-6-10-7/h7H,1-6,8H2
InChIKeyBNNICSQLHXIAJB-UHFFFAOYSA-N
XLogP0.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine?
The IUPAC name of 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine (CID 43249403) is 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine?
The canonical SMILES for 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine is NCCSCC1CCOCO1.
What is the InChIKey of 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine?
The InChIKey is BNNICSQLHXIAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c8-2-4-11-5-7-1-3-9-6-10-7/h7H,1-6,8H2.
What are the key properties of 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine?
2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine has a molecular weight of 177.27 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-4-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 43249403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).