1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione

C5H7N3O3S3 — CID 19079997

IUPAC1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CC(S)(S)S)c(=O)[nH]1
InChIInChI=1S/C5H7N3O3S3/c9-2-6-3(10)8(4(11)7-2)1-5(12,13)14/h12-14H,1H2,(H2,6,7,9,10,11)
InChIKeyMTQNVGKRYPKIIK-UHFFFAOYSA-N
MW253.33 g/mol
LogP-1.33
Rot. Bonds2

About 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione

1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 19079997) has the molecular formula C5H7N3O3S3 and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID19079997
Molecular FormulaC5H7N3O3S3
Molecular Weight253.33 g/mol
Exact Mass252.96
IUPAC Name1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CC(S)(S)S)c(=O)[nH]1
InChIInChI=1S/C5H7N3O3S3/c9-2-6-3(10)8(4(11)7-2)1-5(12,13)14/h12-14H,1H2,(H2,6,7,9,10,11)
InChIKeyMTQNVGKRYPKIIK-UHFFFAOYSA-N
XLogP-1.33
TPSA87.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 19079997) is 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CC(S)(S)S)c(=O)[nH]1.
What is the InChIKey of 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is MTQNVGKRYPKIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3S3/c9-2-6-3(10)8(4(11)7-2)1-5(12,13)14/h12-14H,1H2,(H2,6,7,9,10,11).
What are the key properties of 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 253.33 g/mol, XLogP of -1.33, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2,2-tris(sulfanyl)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 19079997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).