N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C13H21NO3S — CID 102897437

IUPACN-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCC2CCC3(CCCC3)O2)C1
InChIInChI=1S/C13H21NO3S/c15-18(16)8-4-11(10-18)14-9-12-3-7-13(17-12)5-1-2-6-13/h4,8,11-12,14H,1-3,5-7,9-10H2
InChIKeyIZCMPLJTKOBDCZ-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.38
Rot. Bonds3

About N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 102897437) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID102897437
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCC2CCC3(CCCC3)O2)C1
InChIInChI=1S/C13H21NO3S/c15-18(16)8-4-11(10-18)14-9-12-3-7-13(17-12)5-1-2-6-13/h4,8,11-12,14H,1-3,5-7,9-10H2
InChIKeyIZCMPLJTKOBDCZ-UHFFFAOYSA-N
XLogP1.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 102897437) is N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is O=S1(=O)C=CC(NCC2CCC3(CCCC3)O2)C1.
What is the InChIKey of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is IZCMPLJTKOBDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c15-18(16)8-4-11(10-18)14-9-12-3-7-13(17-12)5-1-2-6-13/h4,8,11-12,14H,1-3,5-7,9-10H2.
What are the key properties of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 271.38 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 102897437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).