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

C5H7N3O3S — CID 582462

IUPAC1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCS)c(=O)[nH]1
InChIInChI=1S/C5H7N3O3S/c9-3-6-4(10)8(1-2-12)5(11)7-3/h12H,1-2H2,(H2,6,7,9,10,11)
InChIKeyLSUQRWQGUVIUMU-UHFFFAOYSA-N
MW189.20 g/mol
LogP-1.85
Rot. Bonds2

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

1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 582462) has the molecular formula C5H7N3O3S and a molecular weight of 189.20 g/mol. Its IUPAC name is 1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID582462
Molecular FormulaC5H7N3O3S
Molecular Weight189.20 g/mol
Exact Mass189.02
IUPAC Name1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCS)c(=O)[nH]1
InChIInChI=1S/C5H7N3O3S/c9-3-6-4(10)8(1-2-12)5(11)7-3/h12H,1-2H2,(H2,6,7,9,10,11)
InChIKeyLSUQRWQGUVIUMU-UHFFFAOYSA-N
XLogP-1.85
TPSA87.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (CID 582462) is 1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CCS)c(=O)[nH]1.
What is the InChIKey of 1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LSUQRWQGUVIUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3S/c9-3-6-4(10)8(1-2-12)5(11)7-3/h12H,1-2H2,(H2,6,7,9,10,11).
What are the key properties of 1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 189.20 g/mol, XLogP of -1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 582462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).