N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine

C12H23NO2S — CID 60958219

IUPACN-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCSCCCNC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H23NO2S/c1-16-10-2-7-13-11-3-5-12(6-4-11)14-8-9-15-12/h11,13H,2-10H2,1H3
InChIKeyNBHKCDMSZOLKAT-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.01
Rot. Bonds5

About N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 60958219) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID60958219
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCSCCCNC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H23NO2S/c1-16-10-2-7-13-11-3-5-12(6-4-11)14-8-9-15-12/h11,13H,2-10H2,1H3
InChIKeyNBHKCDMSZOLKAT-UHFFFAOYSA-N
XLogP2.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 60958219) is N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine is CSCCCNC1CCC2(CC1)OCCO2.
What is the InChIKey of N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is NBHKCDMSZOLKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-16-10-2-7-13-11-3-5-12(6-4-11)14-8-9-15-12/h11,13H,2-10H2,1H3.
What are the key properties of N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 245.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 60958219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).