5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium

C14H12N2PS+ — CID 100943718

IUPAC5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
SMILESc1ccc(Cc2n[n+](-c3ccccc3)ps2)cc1
InChIInChI=1S/C14H12N2PS/c1-3-7-12(8-4-1)11-14-15-16(17-18-14)13-9-5-2-6-10-13/h1-10H,11H2/q+1
InChIKeyLUGKLMSPORWQFN-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.59
Rot. Bonds3

About 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium

5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium (PubChem CID 100943718) has the molecular formula C14H12N2PS+ and a molecular weight of 271.31 g/mol. Its IUPAC name is 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium.

Molecular Properties

Compound Name5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
PubChem CID100943718
Molecular FormulaC14H12N2PS+
Molecular Weight271.31 g/mol
Exact Mass271.05
IUPAC Name5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
SMILESc1ccc(Cc2n[n+](-c3ccccc3)ps2)cc1
InChIInChI=1S/C14H12N2PS/c1-3-7-12(8-4-1)11-14-15-16(17-18-14)13-9-5-2-6-10-13/h1-10H,11H2/q+1
InChIKeyLUGKLMSPORWQFN-UHFFFAOYSA-N
XLogP3.59
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-Difluorophenyl)-5-phenyldithiadiazole 2-oxide
CID 142771211
5-Benzyl-2-phenyl-2H-tetrazole
CID 30034688
3-(4-Fluorophenyl)-5-phenyldithiadiazole 2-oxide
CID 142771212
3,5-Diphenyldithiadiazole 2-oxide
CID 142771214
2,5-Diphenyl-1,2,3-diazaarsole
CID 12489548
3,5-Diphenyltriazaphosphole
CID 14000517
5-Benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 15761690
2-Chloro-3,5-diphenyl-1,3,4,2-thiadiazaphosphole
CID 15761693
5-Benzyl-2-phenyl-2H-1,2,4,3-triazaphosphole
CID 71391893
5-Benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912482
3,5-Diphenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912483
2-Phenyl-5-(2-phenylethyl)tetrazole
CID 124139849

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
The IUPAC name of 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium (CID 100943718) is 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium.
What is the SMILES notation for 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
The canonical SMILES for 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium is c1ccc(Cc2n[n+](-c3ccccc3)ps2)cc1.
What is the InChIKey of 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
The InChIKey is LUGKLMSPORWQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2PS/c1-3-7-12(8-4-1)11-14-15-16(17-18-14)13-9-5-2-6-10-13/h1-10H,11H2/q+1.
What are the key properties of 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium?
5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium has a molecular weight of 271.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium is sourced from PubChem (CID 100943718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).