2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole

C14H26N2S4 — CID 88603492

IUPAC2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCc1nnc(SSS)s1
InChIInChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-16-14(18-13)19-20-17/h17H,2-12H2,1H3
InChIKeyOHUSLORAOPGLEV-UHFFFAOYSA-N
MW350.64 g/mol
LogP6.59
Rot. Bonds13

About 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole

2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole (PubChem CID 88603492) has the molecular formula C14H26N2S4 and a molecular weight of 350.64 g/mol. Its IUPAC name is 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole
PubChem CID88603492
Molecular FormulaC14H26N2S4
Molecular Weight350.64 g/mol
Exact Mass350.10
IUPAC Name2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCc1nnc(SSS)s1
InChIInChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-16-14(18-13)19-20-17/h17H,2-12H2,1H3
InChIKeyOHUSLORAOPGLEV-UHFFFAOYSA-N
XLogP6.59
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-5-methyl-1,3,4-thiadiazole
CID 139417384
2-bromo-5-nonyl-1,3,4-thiadiazole
CID 65426621
5-nonyl-1,3,4-thiadiazol-2-amine
CID 3866264
2-ethylsulfanyl-5-propyl-1,3,4-thiadiazole
CID 59817036
N-[2-(5-hexyl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 114754233
2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione
CID 15836713
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole
CID 22145197
2-hexyl-5-methyl-1,3-thiazole
CID 91750864
3-(5-hexyl-1,3,4-thiadiazol-2-yl)-N-(2-methoxyethyl)propan-1-amine
CID 114754218
2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037317
2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-octyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037341

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole (CID 88603492) is 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole is CCCCCCCCCCCCc1nnc(SSS)s1.
What is the InChIKey of 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole?
The InChIKey is OHUSLORAOPGLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-16-14(18-13)19-20-17/h17H,2-12H2,1H3.
What are the key properties of 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole?
2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole has a molecular weight of 350.64 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 88603492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).