5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium

C13H9BrN2PS+ — CID 100943721

IUPAC5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
SMILESBrc1ccc(-c2n[n+](-c3ccccc3)ps2)cc1
InChIInChI=1S/C13H9BrN2PS/c14-11-8-6-10(7-9-11)13-15-16(17-18-13)12-4-2-1-3-5-12/h1-9H/q+1
InChIKeyYJXYSHKGACQVGJ-UHFFFAOYSA-N
MW336.17 g/mol
LogP4.43
Rot. Bonds2

About 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium

5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium (PubChem CID 100943721) has the molecular formula C13H9BrN2PS+ and a molecular weight of 336.17 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
PubChem CID100943721
Molecular FormulaC13H9BrN2PS+
Molecular Weight336.17 g/mol
Exact Mass334.94
IUPAC Name5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
SMILESBrc1ccc(-c2n[n+](-c3ccccc3)ps2)cc1
InChIInChI=1S/C13H9BrN2PS/c14-11-8-6-10(7-9-11)13-15-16(17-18-13)12-4-2-1-3-5-12/h1-9H/q+1
InChIKeyYJXYSHKGACQVGJ-UHFFFAOYSA-N
XLogP4.43
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-Bromophenyl)-2-phenyltetrazole
CID 11370072
3,5-Diphenyldithiadiazole 2-oxide
CID 142771214
5-(4-Bromophenyl)-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 15761695
3,5-Diphenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912483
5-(4-Bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912514
5-Benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 100943718
3,5-Diphenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 100943719

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
The IUPAC name of 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium (CID 100943721) is 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium.
What is the SMILES notation for 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
The canonical SMILES for 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium is Brc1ccc(-c2n[n+](-c3ccccc3)ps2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
The InChIKey is YJXYSHKGACQVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2PS/c14-11-8-6-10(7-9-11)13-15-16(17-18-13)12-4-2-1-3-5-12/h1-9H/q+1.
What are the key properties of 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium has a molecular weight of 336.17 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium is sourced from PubChem (CID 100943721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).