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

C8H17NO2S — CID 66220694

IUPAC1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCC1CCOCO1
InChIInChI=1S/C8H17NO2S/c1-7(9)4-12-5-8-2-3-10-6-11-8/h7-8H,2-6,9H2,1H3
InChIKeyJDIOHOSEMDUSID-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.83
Rot. Bonds4

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

1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine (PubChem CID 66220694) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine
PubChem CID66220694
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCC1CCOCO1
InChIInChI=1S/C8H17NO2S/c1-7(9)4-12-5-8-2-3-10-6-11-8/h7-8H,2-6,9H2,1H3
InChIKeyJDIOHOSEMDUSID-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 1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine (CID 66220694) is 1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine is CC(N)CSCC1CCOCO1.
What is the InChIKey of 1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine?
The InChIKey is JDIOHOSEMDUSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7(9)4-12-5-8-2-3-10-6-11-8/h7-8H,2-6,9H2,1H3.
What are the key properties of 1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine?
1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-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 1-(1,3-dioxan-4-ylmethylsulfanyl)propan-2-amine is sourced from PubChem (CID 66220694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).