2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole

C9H6BrClN2S2 — CID 80607483

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
SMILESClc1nnc(CSc2ccc(Br)cc2)s1
InChIInChI=1S/C9H6BrClN2S2/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2
InChIKeyGTUFBNYDGUKJEX-UHFFFAOYSA-N
MW321.65 g/mol
LogP4.25
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole

2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole (PubChem CID 80607483) has the molecular formula C9H6BrClN2S2 and a molecular weight of 321.65 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
PubChem CID80607483
Molecular FormulaC9H6BrClN2S2
Molecular Weight321.65 g/mol
Exact Mass319.88
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
SMILESClc1nnc(CSc2ccc(Br)cc2)s1
InChIInChI=1S/C9H6BrClN2S2/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2
InChIKeyGTUFBNYDGUKJEX-UHFFFAOYSA-N
XLogP4.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole (CID 80607483) is 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole is Clc1nnc(CSc2ccc(Br)cc2)s1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole?
The InChIKey is GTUFBNYDGUKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2S2/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole?
2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole has a molecular weight of 321.65 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole is sourced from PubChem (CID 80607483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).