1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione

C7H11N3O3S — CID 15414724

IUPAC1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(C)c(=O)n(CCS)c1=O
InChIInChI=1S/C7H11N3O3S/c1-8-5(11)9(2)7(13)10(3-4-14)6(8)12/h14H,3-4H2,1-2H3
InChIKeyOBHPSARFBVEVRH-UHFFFAOYSA-N
MW217.25 g/mol
LogP-1.82
Rot. Bonds2

About 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione

1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 15414724) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID15414724
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(C)c(=O)n(CCS)c1=O
InChIInChI=1S/C7H11N3O3S/c1-8-5(11)9(2)7(13)10(3-4-14)6(8)12/h14H,3-4H2,1-2H3
InChIKeyOBHPSARFBVEVRH-UHFFFAOYSA-N
XLogP-1.82
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 22556259
1-(2-Sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
CID 582462
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-mercaptoethyl)-
CID 22556293
1-(3-Sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 19079993
1-(Sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 21337093
1,3,5-Tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 59141586
1,3,5-Tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 59141603
1-Propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 88895546
1-Butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 89298028
1-Butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 90140941
1-Propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
CID 91261502
1-Ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
CID 118154746

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (CID 15414724) is 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(C)c(=O)n(CCS)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OBHPSARFBVEVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-8-5(11)9(2)7(13)10(3-4-14)6(8)12/h14H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 217.25 g/mol, XLogP of -1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 15414724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).