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

C9H19NO2S — CID 66225186

IUPAC3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine
SMILESCC(CN)CSCC1CCOCO1
InChIInChI=1S/C9H19NO2S/c1-8(4-10)5-13-6-9-2-3-11-7-12-9/h8-9H,2-7,10H2,1H3
InChIKeyDCYQUTFZXXKOMJ-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.08
Rot. Bonds5

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

3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine (PubChem CID 66225186) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine
PubChem CID66225186
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine
SMILESCC(CN)CSCC1CCOCO1
InChIInChI=1S/C9H19NO2S/c1-8(4-10)5-13-6-9-2-3-11-7-12-9/h8-9H,2-7,10H2,1H3
InChIKeyDCYQUTFZXXKOMJ-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine?
The IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine (CID 66225186) is 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine.
What is the SMILES notation for 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine?
The canonical SMILES for 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine is CC(CN)CSCC1CCOCO1.
What is the InChIKey of 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine?
The InChIKey is DCYQUTFZXXKOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(4-10)5-13-6-9-2-3-11-7-12-9/h8-9H,2-7,10H2,1H3.
What are the key properties of 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine?
3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropan-1-amine has a molecular weight of 205.32 g/mol, XLogP of 1.08, 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)-2-methylpropan-1-amine is sourced from PubChem (CID 66225186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).