N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide

C12H21NO3S — CID 112729568

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H21NO3S/c1-17-9-4-11(14)13-10-2-5-12(6-3-10)15-7-8-16-12/h10H,2-9H2,1H3,(H,13,14)
InChIKeyMGNDMOMWYXIAEC-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.54
Rot. Bonds4

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide

N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide (PubChem CID 112729568) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide
PubChem CID112729568
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H21NO3S/c1-17-9-4-11(14)13-10-2-5-12(6-3-10)15-7-8-16-12/h10H,2-9H2,1H3,(H,13,14)
InChIKeyMGNDMOMWYXIAEC-UHFFFAOYSA-N
XLogP1.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide (CID 112729568) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide is CSCCC(=O)NC1CCC2(CC1)OCCO2.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide?
The InChIKey is MGNDMOMWYXIAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-17-9-4-11(14)13-10-2-5-12(6-3-10)15-7-8-16-12/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide has a molecular weight of 259.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 112729568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).