2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine

C8H17NO2S — CID 66219093

IUPAC2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine
SMILESCC(CN)SCC1CCOCO1
InChIInChI=1S/C8H17NO2S/c1-7(4-9)12-5-8-2-3-10-6-11-8/h7-8H,2-6,9H2,1H3
InChIKeyROMUAKKFWZKSMR-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.83
Rot. Bonds4

About 2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine

2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine (PubChem CID 66219093) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine
PubChem CID66219093
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine
SMILESCC(CN)SCC1CCOCO1
InChIInChI=1S/C8H17NO2S/c1-7(4-9)12-5-8-2-3-10-6-11-8/h7-8H,2-6,9H2,1H3
InChIKeyROMUAKKFWZKSMR-UHFFFAOYSA-N
XLogP0.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine?
The IUPAC name of 2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine (CID 66219093) is 2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine.
What is the SMILES notation for 2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine?
The canonical SMILES for 2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine is CC(CN)SCC1CCOCO1.
What is the InChIKey of 2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine?
The InChIKey is ROMUAKKFWZKSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7(4-9)12-5-8-2-3-10-6-11-8/h7-8H,2-6,9H2,1H3.
What are the key properties of 2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine?
2-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-amine has a molecular weight of 191.30 g/mol, XLogP of 0.83, 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)propan-1-amine is sourced from PubChem (CID 66219093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).