N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide

C15H25NO3S — CID 80594042

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide
SMILESCN(C(=O)C1CCCCS1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H25NO3S/c1-16(14(17)13-4-2-3-11-20-13)12-5-7-15(8-6-12)18-9-10-19-15/h12-13H,2-11H2,1H3
InChIKeyYVFYUMINQUVFTL-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.42
Rot. Bonds2

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide

N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide (PubChem CID 80594042) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide
PubChem CID80594042
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide
SMILESCN(C(=O)C1CCCCS1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H25NO3S/c1-16(14(17)13-4-2-3-11-20-13)12-5-7-15(8-6-12)18-9-10-19-15/h12-13H,2-11H2,1H3
InChIKeyYVFYUMINQUVFTL-UHFFFAOYSA-N
XLogP2.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
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)-N-methylthiane-2-carboxamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide (CID 80594042) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide is CN(C(=O)C1CCCCS1)C1CCC2(CC1)OCCO2.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide?
The InChIKey is YVFYUMINQUVFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-16(14(17)13-4-2-3-11-20-13)12-5-7-15(8-6-12)18-9-10-19-15/h12-13H,2-11H2,1H3.
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylthiane-2-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 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)-N-methylthiane-2-carboxamide is sourced from PubChem (CID 80594042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).