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

C9H15N3O3S2 — CID 118154746

IUPAC1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCn1c(=O)n(CCS)c(=O)n(CCS)c1=O
InChIInChI=1S/C9H15N3O3S2/c1-2-10-7(13)11(3-5-16)9(15)12(4-6-17)8(10)14/h16-17H,2-6H2,1H3
InChIKeyWRWZHCHMRLTAMF-UHFFFAOYSA-N
MW277.37 g/mol
LogP-0.95
Rot. Bonds5

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

1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 118154746) has the molecular formula C9H15N3O3S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID118154746
Molecular FormulaC9H15N3O3S2
Molecular Weight277.37 g/mol
Exact Mass277.06
IUPAC Name1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCn1c(=O)n(CCS)c(=O)n(CCS)c1=O
InChIInChI=1S/C9H15N3O3S2/c1-2-10-7(13)11(3-5-16)9(15)12(4-6-17)8(10)14/h16-17H,2-6H2,1H3
InChIKeyWRWZHCHMRLTAMF-UHFFFAOYSA-N
XLogP-0.95
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (CID 118154746) is 1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is CCn1c(=O)n(CCS)c(=O)n(CCS)c1=O.
What is the InChIKey of 1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WRWZHCHMRLTAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S2/c1-2-10-7(13)11(3-5-16)9(15)12(4-6-17)8(10)14/h16-17H,2-6H2,1H3.
What are the key properties of 1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 277.37 g/mol, XLogP of -0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 118154746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).