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

C9H19NO2S — CID 66228133

IUPAC3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine
SMILESCC(CCN)SCC1CCOCO1
InChIInChI=1S/C9H19NO2S/c1-8(2-4-10)13-6-9-3-5-11-7-12-9/h8-9H,2-7,10H2,1H3
InChIKeyOGUTUFUMOLTNNA-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.22
Rot. Bonds5

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

3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine (PubChem CID 66228133) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine
PubChem CID66228133
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine
SMILESCC(CCN)SCC1CCOCO1
InChIInChI=1S/C9H19NO2S/c1-8(2-4-10)13-6-9-3-5-11-7-12-9/h8-9H,2-7,10H2,1H3
InChIKeyOGUTUFUMOLTNNA-UHFFFAOYSA-N
XLogP1.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine?
The IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine (CID 66228133) is 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine.
What is the SMILES notation for 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine?
The canonical SMILES for 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine is CC(CCN)SCC1CCOCO1.
What is the InChIKey of 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine?
The InChIKey is OGUTUFUMOLTNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(2-4-10)13-6-9-3-5-11-7-12-9/h8-9H,2-7,10H2,1H3.
What are the key properties of 3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine?
3-(1,3-dioxan-4-ylmethylsulfanyl)butan-1-amine has a molecular weight of 205.32 g/mol, XLogP of 1.22, 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)butan-1-amine is sourced from PubChem (CID 66228133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).