1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one

C14H23N3OS3 — CID 58689495

IUPAC1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nc(SC(C)(C)C)nc(SC(C)(C)C)n1
InChIInChI=1S/C14H23N3OS3/c1-9(18)8-19-10-15-11(20-13(2,3)4)17-12(16-10)21-14(5,6)7/h8H2,1-7H3
InChIKeyWMDQGJRUDPUQOD-UHFFFAOYSA-N
MW345.56 g/mol
LogP4.33
Rot. Bonds5

About 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one

1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one (PubChem CID 58689495) has the molecular formula C14H23N3OS3 and a molecular weight of 345.56 g/mol. Its IUPAC name is 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one
PubChem CID58689495
Molecular FormulaC14H23N3OS3
Molecular Weight345.56 g/mol
Exact Mass345.10
IUPAC Name1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nc(SC(C)(C)C)nc(SC(C)(C)C)n1
InChIInChI=1S/C14H23N3OS3/c1-9(18)8-19-10-15-11(20-13(2,3)4)17-12(16-10)21-14(5,6)7/h8H2,1-7H3
InChIKeyWMDQGJRUDPUQOD-UHFFFAOYSA-N
XLogP4.33
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one (CID 58689495) is 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one is CC(=O)CSc1nc(SC(C)(C)C)nc(SC(C)(C)C)n1.
What is the InChIKey of 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one?
The InChIKey is WMDQGJRUDPUQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS3/c1-9(18)8-19-10-15-11(20-13(2,3)4)17-12(16-10)21-14(5,6)7/h8H2,1-7H3.
What are the key properties of 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one?
1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one has a molecular weight of 345.56 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis(tert-butylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 58689495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).