3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine

C8H17NO2S — CID 66217569

IUPAC3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine
SMILESNCCCSCC1CCOCO1
InChIInChI=1S/C8H17NO2S/c9-3-1-5-12-6-8-2-4-10-7-11-8/h8H,1-7,9H2
InChIKeyXPLJVVTUWJOIML-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.83
Rot. Bonds5

About 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine

3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine (PubChem CID 66217569) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine
PubChem CID66217569
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine
SMILESNCCCSCC1CCOCO1
InChIInChI=1S/C8H17NO2S/c9-3-1-5-12-6-8-2-4-10-7-11-8/h8H,1-7,9H2
InChIKeyXPLJVVTUWJOIML-UHFFFAOYSA-N
XLogP0.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.83
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 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine?
The IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine (CID 66217569) is 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine is NCCCSCC1CCOCO1.
What is the InChIKey of 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine?
The InChIKey is XPLJVVTUWJOIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c9-3-1-5-12-6-8-2-4-10-7-11-8/h8H,1-7,9H2.
What are the key properties of 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine?
3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine has a molecular weight of 191.30 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine is sourced from PubChem (CID 66217569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).