5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole

C14H12ClN2PS — CID 15761690

IUPAC5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole
SMILESClP1SC(Cc2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C14H12ClN2PS/c15-18-17(13-9-5-2-6-10-13)16-14(19-18)11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyYQYGDKIYXDGGAB-UHFFFAOYSA-N
MW306.76 g/mol
LogP5.26
Rot. Bonds3

About 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole

5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole (PubChem CID 15761690) has the molecular formula C14H12ClN2PS and a molecular weight of 306.76 g/mol. Its IUPAC name is 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole.

Molecular Properties

Compound Name5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole
PubChem CID15761690
Molecular FormulaC14H12ClN2PS
Molecular Weight306.76 g/mol
Exact Mass306.01
IUPAC Name5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole
SMILESClP1SC(Cc2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C14H12ClN2PS/c15-18-17(13-9-5-2-6-10-13)16-14(19-18)11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyYQYGDKIYXDGGAB-UHFFFAOYSA-N
XLogP5.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.76
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 15761693
5-(4-Bromophenyl)-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 15761695
2-Chloro-5-ethyl-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 15761698
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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole?
The IUPAC name of 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole (CID 15761690) is 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole.
What is the SMILES notation for 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole?
The canonical SMILES for 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole is ClP1SC(Cc2ccccc2)=NN1c1ccccc1.
What is the InChIKey of 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole?
The InChIKey is YQYGDKIYXDGGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN2PS/c15-18-17(13-9-5-2-6-10-13)16-14(19-18)11-12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole?
5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole has a molecular weight of 306.76 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole is sourced from PubChem (CID 15761690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).