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

C9H6BrClN2S2 — CID 80607592

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
SMILESClc1nnc(CSc2cccc(Br)c2)s1
InChIInChI=1S/C9H6BrClN2S2/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2
InChIKeyGVEDDDFPCUMABN-UHFFFAOYSA-N
MW321.65 g/mol
LogP4.25
Rot. Bonds3

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

2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole (PubChem CID 80607592) has the molecular formula C9H6BrClN2S2 and a molecular weight of 321.65 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
PubChem CID80607592
Molecular FormulaC9H6BrClN2S2
Molecular Weight321.65 g/mol
Exact Mass319.88
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
SMILESClc1nnc(CSc2cccc(Br)c2)s1
InChIInChI=1S/C9H6BrClN2S2/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2
InChIKeyGVEDDDFPCUMABN-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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Related Compounds

2-Chloro-5-[(2-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607063
2-Chloro-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607380
2-Chloro-5-[(3-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607594
2-[(4-Bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
CID 71681382
2-Chloro-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
CID 79206682
2-(1-Bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
CID 79206711
2-Bromo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
CID 79206876
2-[(2-Bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
CID 80607382
2-[(4-Bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole
CID 80607483
5-[(3-Bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
CID 80613347

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole (CID 80607592) is 2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole is Clc1nnc(CSc2cccc(Br)c2)s1.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole?
The InChIKey is GVEDDDFPCUMABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2S2/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2.
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole?
2-[(3-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-[(3-bromophenyl)sulfanylmethyl]-5-chloro-1,3,4-thiadiazole is sourced from PubChem (CID 80607592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).