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Chlordantoin

C11H17Cl3N2O2S — CID 21782

💊View drug profile → clodantoin

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-heptan-3-yl-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione
SMILESCCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)
InChIKeyVOGJJBHRUDVEFM-UHFFFAOYSA-N
MW347.70 g/mol
LogP4.10
Rot. Bonds6

About Chlordantoin

Chlordantoin (PubChem CID 21782) has the molecular formula C11H17Cl3N2O2S and a molecular weight of 347.70 g/mol. Its IUPAC name is 5-heptan-3-yl-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione.

Molecular Properties

Compound NameChlordantoin
PubChem CID21782
Molecular FormulaC11H17Cl3N2O2S
Molecular Weight347.70 g/mol
Exact Mass346.01
IUPAC Name5-heptan-3-yl-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione
SMILESCCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18)
InChIKeyVOGJJBHRUDVEFM-UHFFFAOYSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.70
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Heptan-3-YL)imidazolidine-2,4-dione
CID 127263520
5-Hexan-2-ylimidazolidine-2,4-dione
CID 67782744
Sodium 5-heptan-3-ylimidazolidin-3-ide-2,4-dione
CID 135001720
5-Cyclohexyl-3-methylimidazolidine-2,4-dione
CID 10219804
5-Cyclohexylmethylhydantoin
CID 11830357
(5S)-5-(cyclohexylmethyl)-3-methylimidazolidine-2,4-dione
CID 59157738
5-(6,6-Dichloro-2-methylhexan-2-yl)imidazolidine-2,4-dione
CID 70362205
5-(1,1-Dichloroheptan-2-yl)imidazolidine-2,4-dione
CID 70405533
5-(5-Methylhexyl)imidazolidine-2,4-dione
CID 70408623

Frequently Asked Questions

What is the IUPAC name of Chlordantoin?
The IUPAC name of Chlordantoin (CID 21782) is 5-heptan-3-yl-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione.
What is the SMILES notation for Chlordantoin?
The canonical SMILES for Chlordantoin is CCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O.
What is the InChIKey of Chlordantoin?
The InChIKey is VOGJJBHRUDVEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,18).
What are the key properties of Chlordantoin?
Chlordantoin has a molecular weight of 347.70 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Chlordantoin is sourced from PubChem (CID 21782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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