2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole

C16H14N2S3 — CID 562783

IUPAC2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole
SMILESc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2S3/c1-3-7-13(8-4-1)11-19-15-17-18-16(21-15)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyHQOJMWWJCILSIP-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.12
Rot. Bonds6

About 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole

2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole (PubChem CID 562783) has the molecular formula C16H14N2S3 and a molecular weight of 330.50 g/mol. Its IUPAC name is 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole
PubChem CID562783
Molecular FormulaC16H14N2S3
Molecular Weight330.50 g/mol
Exact Mass330.03
IUPAC Name2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole
SMILESc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2S3/c1-3-7-13(8-4-1)11-19-15-17-18-16(21-15)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyHQOJMWWJCILSIP-UHFFFAOYSA-N
XLogP5.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole (CID 562783) is 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole is c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is HQOJMWWJCILSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S3/c1-3-7-13(8-4-1)11-19-15-17-18-16(21-15)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole?
2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 330.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(benzylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 562783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).