8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C8H12ClN3O4S — CID 55246021

IUPAC8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)CCl)CC2)N1
InChIInChI=1S/C8H12ClN3O4S/c9-5-17(15,16)12-3-1-8(2-4-12)6(13)10-7(14)11-8/h1-5H2,(H2,10,11,13,14)
InChIKeyZVILHQVAOPWHCV-UHFFFAOYSA-N
MW281.72 g/mol
LogP-0.81
Rot. Bonds2

About 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 55246021) has the molecular formula C8H12ClN3O4S and a molecular weight of 281.72 g/mol. Its IUPAC name is 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID55246021
Molecular FormulaC8H12ClN3O4S
Molecular Weight281.72 g/mol
Exact Mass281.02
IUPAC Name8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)CCl)CC2)N1
InChIInChI=1S/C8H12ClN3O4S/c9-5-17(15,16)12-3-1-8(2-4-12)6(13)10-7(14)11-8/h1-5H2,(H2,10,11,13,14)
InChIKeyZVILHQVAOPWHCV-UHFFFAOYSA-N
XLogP-0.81
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 55246021) is 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(S(=O)(=O)CCl)CC2)N1.
What is the InChIKey of 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ZVILHQVAOPWHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O4S/c9-5-17(15,16)12-3-1-8(2-4-12)6(13)10-7(14)11-8/h1-5H2,(H2,10,11,13,14).
What are the key properties of 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 281.72 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 55246021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).