9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one

C14H21N3O2S — CID 72901184

IUPAC9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESCn1ccnc1SCCN1CC2(CCOC2)CCC1=O
InChIInChI=1S/C14H21N3O2S/c1-16-6-5-15-13(16)20-9-7-17-10-14(3-2-12(17)18)4-8-19-11-14/h5-6H,2-4,7-11H2,1H3
InChIKeyYISZFVRGLRTCSZ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.54
Rot. Bonds4

About 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one

9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one (PubChem CID 72901184) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
PubChem CID72901184
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESCn1ccnc1SCCN1CC2(CCOC2)CCC1=O
InChIInChI=1S/C14H21N3O2S/c1-16-6-5-15-13(16)20-9-7-17-10-14(3-2-12(17)18)4-8-19-11-14/h5-6H,2-4,7-11H2,1H3
InChIKeyYISZFVRGLRTCSZ-UHFFFAOYSA-N
XLogP1.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The IUPAC name of 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one (CID 72901184) is 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one.
What is the SMILES notation for 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The canonical SMILES for 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one is Cn1ccnc1SCCN1CC2(CCOC2)CCC1=O.
What is the InChIKey of 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The InChIKey is YISZFVRGLRTCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16-6-5-15-13(16)20-9-7-17-10-14(3-2-12(17)18)4-8-19-11-14/h5-6H,2-4,7-11H2,1H3.
What are the key properties of 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one has a molecular weight of 295.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-oxa-9-azaspiro[4.5]decan-8-one is sourced from PubChem (CID 72901184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).