5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole

C13H15F3N4S2 — CID 96542434

IUPAC5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole
SMILESC[C@H](CCSc1ccccc1)Sc1nnnn1CC(F)(F)F
InChIInChI=1S/C13H15F3N4S2/c1-10(7-8-21-11-5-3-2-4-6-11)22-12-17-18-19-20(12)9-13(14,15)16/h2-6,10H,7-9H2,1H3/t10-/m1/s1
InChIKeyCHTNRZZONGQGKG-SNVBAGLBSA-N
MW348.42 g/mol
LogP3.90
Rot. Bonds7

About 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole

5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole (PubChem CID 96542434) has the molecular formula C13H15F3N4S2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole.

Molecular Properties

Compound Name5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole
PubChem CID96542434
Molecular FormulaC13H15F3N4S2
Molecular Weight348.42 g/mol
Exact Mass348.07
IUPAC Name5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole
SMILESC[C@H](CCSc1ccccc1)Sc1nnnn1CC(F)(F)F
InChIInChI=1S/C13H15F3N4S2/c1-10(7-8-21-11-5-3-2-4-6-11)22-12-17-18-19-20(12)9-13(14,15)16/h2-6,10H,7-9H2,1H3/t10-/m1/s1
InChIKeyCHTNRZZONGQGKG-SNVBAGLBSA-N
XLogP3.90
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole?
The IUPAC name of 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole (CID 96542434) is 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole.
What is the SMILES notation for 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole?
The canonical SMILES for 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole is C[C@H](CCSc1ccccc1)Sc1nnnn1CC(F)(F)F.
What is the InChIKey of 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole?
The InChIKey is CHTNRZZONGQGKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15F3N4S2/c1-10(7-8-21-11-5-3-2-4-6-11)22-12-17-18-19-20(12)9-13(14,15)16/h2-6,10H,7-9H2,1H3/t10-/m1/s1.
What are the key properties of 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole?
5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole has a molecular weight of 348.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole is sourced from PubChem (CID 96542434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).