2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole

C15H19ClN2S4 — CID 57229868

IUPAC2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole
SMILESCCCCCCCSc1nnc(SSc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H19ClN2S4/c1-2-3-4-5-6-11-19-14-17-18-15(20-14)22-21-13-9-7-12(16)8-10-13/h7-10H,2-6,11H2,1H3
InChIKeyGBKUILYKESOZKX-UHFFFAOYSA-N
MW391.05 g/mol
LogP7.05
Rot. Bonds10

About 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole

2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole (PubChem CID 57229868) has the molecular formula C15H19ClN2S4 and a molecular weight of 391.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole
PubChem CID57229868
Molecular FormulaC15H19ClN2S4
Molecular Weight391.05 g/mol
Exact Mass390.01
IUPAC Name2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole
SMILESCCCCCCCSc1nnc(SSc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H19ClN2S4/c1-2-3-4-5-6-11-19-14-17-18-15(20-14)22-21-13-9-7-12(16)8-10-13/h7-10H,2-6,11H2,1H3
InChIKeyGBKUILYKESOZKX-UHFFFAOYSA-N
XLogP7.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.05
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole (CID 57229868) is 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole is CCCCCCCSc1nnc(SSc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole?
The InChIKey is GBKUILYKESOZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S4/c1-2-3-4-5-6-11-19-14-17-18-15(20-14)22-21-13-9-7-12(16)8-10-13/h7-10H,2-6,11H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole?
2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole has a molecular weight of 391.05 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 57229868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).