1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one

C16H21NO2S2 — CID 56764648

IUPAC1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC2(CC1)OCCS2
InChIInChI=1S/C16H21NO2S2/c18-15(6-12-20-14-4-2-1-3-5-14)17-9-7-16(8-10-17)19-11-13-21-16/h1-5H,6-13H2
InChIKeyKBNNGQNEXPTRIY-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.25
Rot. Bonds4

About 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one

1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one (PubChem CID 56764648) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one
PubChem CID56764648
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC2(CC1)OCCS2
InChIInChI=1S/C16H21NO2S2/c18-15(6-12-20-14-4-2-1-3-5-14)17-9-7-16(8-10-17)19-11-13-21-16/h1-5H,6-13H2
InChIKeyKBNNGQNEXPTRIY-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one (CID 56764648) is 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one is O=C(CCSc1ccccc1)N1CCC2(CC1)OCCS2.
What is the InChIKey of 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one?
The InChIKey is KBNNGQNEXPTRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c18-15(6-12-20-14-4-2-1-3-5-14)17-9-7-16(8-10-17)19-11-13-21-16/h1-5H,6-13H2.
What are the key properties of 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one?
1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one has a molecular weight of 323.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 56764648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).