6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione

C10H17N3O2S3 — CID 88863834

IUPAC6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione
SMILESC=C1N(CCS)C(=O)N(CCS)C(=O)N1CCS
InChIInChI=1S/C10H17N3O2S3/c1-8-11(2-5-16)9(14)13(4-7-18)10(15)12(8)3-6-17/h16-18H,1-7H2
InChIKeyJYQUZCBREXJGEK-UHFFFAOYSA-N
MW307.47 g/mol
LogP1.41
Rot. Bonds6

About 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione

6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione (PubChem CID 88863834) has the molecular formula C10H17N3O2S3 and a molecular weight of 307.47 g/mol. Its IUPAC name is 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione
PubChem CID88863834
Molecular FormulaC10H17N3O2S3
Molecular Weight307.47 g/mol
Exact Mass307.05
IUPAC Name6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione
SMILESC=C1N(CCS)C(=O)N(CCS)C(=O)N1CCS
InChIInChI=1S/C10H17N3O2S3/c1-8-11(2-5-16)9(14)13(4-7-18)10(15)12(8)3-6-17/h16-18H,1-7H2
InChIKeyJYQUZCBREXJGEK-UHFFFAOYSA-N
XLogP1.41
TPSA43.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione (CID 88863834) is 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione is C=C1N(CCS)C(=O)N(CCS)C(=O)N1CCS.
What is the InChIKey of 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is JYQUZCBREXJGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S3/c1-8-11(2-5-16)9(14)13(4-7-18)10(15)12(8)3-6-17/h16-18H,1-7H2.
What are the key properties of 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione?
6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 307.47 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 88863834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).