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

C14H23NO3S — CID 80594119

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide
SMILESO=C(NC1CCC2(CC1)OCCO2)C1CCCCS1
InChIInChI=1S/C14H23NO3S/c16-13(12-3-1-2-10-19-12)15-11-4-6-14(7-5-11)17-8-9-18-14/h11-12H,1-10H2,(H,15,16)
InChIKeyVVFZSKJVCNTRGF-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.07
Rot. Bonds2

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

N-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide (PubChem CID 80594119) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide
PubChem CID80594119
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide
SMILESO=C(NC1CCC2(CC1)OCCO2)C1CCCCS1
InChIInChI=1S/C14H23NO3S/c16-13(12-3-1-2-10-19-12)15-11-4-6-14(7-5-11)17-8-9-18-14/h11-12H,1-10H2,(H,15,16)
InChIKeyVVFZSKJVCNTRGF-UHFFFAOYSA-N
XLogP2.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.07
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)thiane-2-carboxamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide (CID 80594119) is N-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide is O=C(NC1CCC2(CC1)OCCO2)C1CCCCS1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide?
The InChIKey is VVFZSKJVCNTRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c16-13(12-3-1-2-10-19-12)15-11-4-6-14(7-5-11)17-8-9-18-14/h11-12H,1-10H2,(H,15,16).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide?
N-(1,4-dioxaspiro[4.5]decan-8-yl)thiane-2-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 2.07, 2 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)thiane-2-carboxamide is sourced from PubChem (CID 80594119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).