2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole

C9H7BrN2S2 — CID 79206876

IUPAC2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
SMILESBrc1nnc(CSc2ccccc2)s1
InChIInChI=1S/C9H7BrN2S2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyPDDCTADXBTZLSI-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.59
Rot. Bonds3

About 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole

2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole (PubChem CID 79206876) has the molecular formula C9H7BrN2S2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
PubChem CID79206876
Molecular FormulaC9H7BrN2S2
Molecular Weight287.21 g/mol
Exact Mass285.92
IUPAC Name2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
SMILESBrc1nnc(CSc2ccccc2)s1
InChIInChI=1S/C9H7BrN2S2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyPDDCTADXBTZLSI-UHFFFAOYSA-N
XLogP3.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole (CID 79206876) is 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole is Brc1nnc(CSc2ccccc2)s1.
What is the InChIKey of 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The InChIKey is PDDCTADXBTZLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole has a molecular weight of 287.21 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 79206876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).