2-benzylsulfanyl-1,3,4-thiadiazole

C9H8N2S2 — CID 15014348

IUPAC2-benzylsulfanyl-1,3,4-thiadiazole
SMILESc1ccc(CSc2nncs2)cc1
InChIInChI=1S/C9H8N2S2/c1-2-4-8(5-3-1)6-12-9-11-10-7-13-9/h1-5,7H,6H2
InChIKeyYDBBZKLJWCUPKG-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.83
Rot. Bonds3

About 2-benzylsulfanyl-1,3,4-thiadiazole

2-benzylsulfanyl-1,3,4-thiadiazole (PubChem CID 15014348) has the molecular formula C9H8N2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-1,3,4-thiadiazole
PubChem CID15014348
Molecular FormulaC9H8N2S2
Molecular Weight208.31 g/mol
Exact Mass208.01
IUPAC Name2-benzylsulfanyl-1,3,4-thiadiazole
SMILESc1ccc(CSc2nncs2)cc1
InChIInChI=1S/C9H8N2S2/c1-2-4-8(5-3-1)6-12-9-11-10-7-13-9/h1-5,7H,6H2
InChIKeyYDBBZKLJWCUPKG-UHFFFAOYSA-N
XLogP2.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-1,3,4-thiadiazole (CID 15014348) is 2-benzylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-1,3,4-thiadiazole is c1ccc(CSc2nncs2)cc1.
What is the InChIKey of 2-benzylsulfanyl-1,3,4-thiadiazole?
The InChIKey is YDBBZKLJWCUPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S2/c1-2-4-8(5-3-1)6-12-9-11-10-7-13-9/h1-5,7H,6H2.
What are the key properties of 2-benzylsulfanyl-1,3,4-thiadiazole?
2-benzylsulfanyl-1,3,4-thiadiazole has a molecular weight of 208.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 15014348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).