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

C14H23NO3S — CID 80980375

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2CCC3(CC2)OCCO3)CCCS1
InChIInChI=1S/C14H23NO3S/c1-13(5-2-10-19-13)12(16)15-11-3-6-14(7-4-11)17-8-9-18-14/h11H,2-10H2,1H3,(H,15,16)
InChIKeyDTYYNJGQVTVKLW-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.07
Rot. Bonds2

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

N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide (PubChem CID 80980375) 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)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide
PubChem CID80980375
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2CCC3(CC2)OCCO3)CCCS1
InChIInChI=1S/C14H23NO3S/c1-13(5-2-10-19-13)12(16)15-11-3-6-14(7-4-11)17-8-9-18-14/h11H,2-10H2,1H3,(H,15,16)
InChIKeyDTYYNJGQVTVKLW-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)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide (CID 80980375) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide is CC1(C(=O)NC2CCC3(CC2)OCCO3)CCCS1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide?
The InChIKey is DTYYNJGQVTVKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-13(5-2-10-19-13)12(16)15-11-3-6-14(7-4-11)17-8-9-18-14/h11H,2-10H2,1H3,(H,15,16).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-2-carboxamide?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylthiolane-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)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 80980375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).