1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione

C13H23N3O3S3 — CID 91056965

IUPAC1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCSC(C)Cn1c(=O)n(CC(C)S)c(=O)n(CC(C)S)c1=O
InChIInChI=1S/C13H23N3O3S3/c1-8(20)5-14-11(17)15(6-9(2)21)13(19)16(12(14)18)7-10(3)22-4/h8-10,20-21H,5-7H2,1-4H3
InChIKeyUFWMTGXXSFPZBS-UHFFFAOYSA-N
MW365.55 g/mol
LogP0.56
Rot. Bonds7

About 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione

1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 91056965) has the molecular formula C13H23N3O3S3 and a molecular weight of 365.55 g/mol. Its IUPAC name is 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID91056965
Molecular FormulaC13H23N3O3S3
Molecular Weight365.55 g/mol
Exact Mass365.09
IUPAC Name1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCSC(C)Cn1c(=O)n(CC(C)S)c(=O)n(CC(C)S)c1=O
InChIInChI=1S/C13H23N3O3S3/c1-8(20)5-14-11(17)15(6-9(2)21)13(19)16(12(14)18)7-10(3)22-4/h8-10,20-21H,5-7H2,1-4H3
InChIKeyUFWMTGXXSFPZBS-UHFFFAOYSA-N
XLogP0.56
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 91056965) is 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is CSC(C)Cn1c(=O)n(CC(C)S)c(=O)n(CC(C)S)c1=O.
What is the InChIKey of 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UFWMTGXXSFPZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S3/c1-8(20)5-14-11(17)15(6-9(2)21)13(19)16(12(14)18)7-10(3)22-4/h8-10,20-21H,5-7H2,1-4H3.
What are the key properties of 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 365.55 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 91056965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).