4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole

C18H34N2S5 — CID 23103669

IUPAC4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole
SMILESCC(C)(C)CC(C)(C)SSc1nnsc1SSC(C)(C)CC(C)(C)C
InChIInChI=1S/C18H34N2S5/c1-15(2,3)11-17(7,8)24-22-13-14(21-20-19-13)23-25-18(9,10)12-16(4,5)6/h11-12H2,1-10H3
InChIKeyZNRQCVCZJDZJPE-UHFFFAOYSA-N
MW438.82 g/mol
LogP8.45
Rot. Bonds8

About 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole

4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole (PubChem CID 23103669) has the molecular formula C18H34N2S5 and a molecular weight of 438.82 g/mol. Its IUPAC name is 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole.

Molecular Properties

Compound Name4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole
PubChem CID23103669
Molecular FormulaC18H34N2S5
Molecular Weight438.82 g/mol
Exact Mass438.13
IUPAC Name4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole
SMILESCC(C)(C)CC(C)(C)SSc1nnsc1SSC(C)(C)CC(C)(C)C
InChIInChI=1S/C18H34N2S5/c1-15(2,3)11-17(7,8)24-22-13-14(21-20-19-13)23-25-18(9,10)12-16(4,5)6/h11-12H2,1-10H3
InChIKeyZNRQCVCZJDZJPE-UHFFFAOYSA-N
XLogP8.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.82
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole?
The IUPAC name of 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole (CID 23103669) is 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole.
What is the SMILES notation for 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole?
The canonical SMILES for 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole is CC(C)(C)CC(C)(C)SSc1nnsc1SSC(C)(C)CC(C)(C)C.
What is the InChIKey of 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole?
The InChIKey is ZNRQCVCZJDZJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S5/c1-15(2,3)11-17(7,8)24-22-13-14(21-20-19-13)23-25-18(9,10)12-16(4,5)6/h11-12H2,1-10H3.
What are the key properties of 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole?
4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole has a molecular weight of 438.82 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2,4,4-trimethylpentan-2-yldisulfanyl)thiadiazole is sourced from PubChem (CID 23103669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).