1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one

C13H24N2O3S2 — CID 811481

IUPAC1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one
SMILESCCS(=O)(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C13H24N2O3S2/c1-4-20(17,18)14-7-5-13(6-8-14)15(9-10-19-13)12(16)11(2)3/h11H,4-10H2,1-3H3
InChIKeyMFWJLOXSSYVPMD-UHFFFAOYSA-N
MW320.48 g/mol
LogP1.36
Rot. Bonds3

About 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one

1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one (PubChem CID 811481) has the molecular formula C13H24N2O3S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one
PubChem CID811481
Molecular FormulaC13H24N2O3S2
Molecular Weight320.48 g/mol
Exact Mass320.12
IUPAC Name1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one
SMILESCCS(=O)(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C13H24N2O3S2/c1-4-20(17,18)14-7-5-13(6-8-14)15(9-10-19-13)12(16)11(2)3/h11H,4-10H2,1-3H3
InChIKeyMFWJLOXSSYVPMD-UHFFFAOYSA-N
XLogP1.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one (CID 811481) is 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one is CCS(=O)(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C.
What is the InChIKey of 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one?
The InChIKey is MFWJLOXSSYVPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S2/c1-4-20(17,18)14-7-5-13(6-8-14)15(9-10-19-13)12(16)11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one?
1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one has a molecular weight of 320.48 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-ethylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 811481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).