6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione

C7H11N3OS3 — CID 175074952

IUPAC6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione
SMILESCCC(S)COc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C7H11N3OS3/c1-2-4(12)3-11-5-8-6(13)10-7(14)9-5/h4,12H,2-3H2,1H3,(H2,8,9,10,13,14)
InChIKeyLAQKDJWLMMTWIU-UHFFFAOYSA-N
MW249.39 g/mol
LogP2.28
Rot. Bonds4

About 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione

6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 175074952) has the molecular formula C7H11N3OS3 and a molecular weight of 249.39 g/mol. Its IUPAC name is 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione
PubChem CID175074952
Molecular FormulaC7H11N3OS3
Molecular Weight249.39 g/mol
Exact Mass249.01
IUPAC Name6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione
SMILESCCC(S)COc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C7H11N3OS3/c1-2-4(12)3-11-5-8-6(13)10-7(14)9-5/h4,12H,2-3H2,1H3,(H2,8,9,10,13,14)
InChIKeyLAQKDJWLMMTWIU-UHFFFAOYSA-N
XLogP2.28
TPSA53.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione (CID 175074952) is 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione is CCC(S)COc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is LAQKDJWLMMTWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS3/c1-2-4(12)3-11-5-8-6(13)10-7(14)9-5/h4,12H,2-3H2,1H3,(H2,8,9,10,13,14).
What are the key properties of 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione?
6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 249.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-sulfanylbutoxy)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 175074952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).