7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione

C10H14N2O3S — CID 112600864

IUPAC7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCSCCCN1C(=O)NC(=O)C2(CC2)C1=O
InChIInChI=1S/C10H14N2O3S/c1-16-6-2-5-12-8(14)10(3-4-10)7(13)11-9(12)15/h2-6H2,1H3,(H,11,13,15)
InChIKeyTVHMNCCMRYEXNB-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.60
Rot. Bonds4

About 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione

7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione (PubChem CID 112600864) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione.

Molecular Properties

Compound Name7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
PubChem CID112600864
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCSCCCN1C(=O)NC(=O)C2(CC2)C1=O
InChIInChI=1S/C10H14N2O3S/c1-16-6-2-5-12-8(14)10(3-4-10)7(13)11-9(12)15/h2-6H2,1H3,(H,11,13,15)
InChIKeyTVHMNCCMRYEXNB-UHFFFAOYSA-N
XLogP0.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The IUPAC name of 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione (CID 112600864) is 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione.
What is the SMILES notation for 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The canonical SMILES for 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione is CSCCCN1C(=O)NC(=O)C2(CC2)C1=O.
What is the InChIKey of 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The InChIKey is TVHMNCCMRYEXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-16-6-2-5-12-8(14)10(3-4-10)7(13)11-9(12)15/h2-6H2,1H3,(H,11,13,15).
What are the key properties of 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione has a molecular weight of 242.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione is sourced from PubChem (CID 112600864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).