1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine

C11H21NO2S — CID 66219678

IUPAC1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCC1COC2(CCCC2)O1
InChIInChI=1S/C11H21NO2S/c1-9(12)7-15-8-10-6-13-11(14-10)4-2-3-5-11/h9-10H,2-8,12H2,1H3
InChIKeyQFBNHLNGZYOEBP-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.75
Rot. Bonds4

About 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine

1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine (PubChem CID 66219678) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine
PubChem CID66219678
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCC1COC2(CCCC2)O1
InChIInChI=1S/C11H21NO2S/c1-9(12)7-15-8-10-6-13-11(14-10)4-2-3-5-11/h9-10H,2-8,12H2,1H3
InChIKeyQFBNHLNGZYOEBP-UHFFFAOYSA-N
XLogP1.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine (CID 66219678) is 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine is CC(N)CSCC1COC2(CCCC2)O1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine?
The InChIKey is QFBNHLNGZYOEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(12)7-15-8-10-6-13-11(14-10)4-2-3-5-11/h9-10H,2-8,12H2,1H3.
What are the key properties of 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine?
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine has a molecular weight of 231.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine is sourced from PubChem (CID 66219678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).