S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate

C20H13Cl2F3N2O3S3 — CID 2821388

IUPACS-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1Cl)c1cccnc1SCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H13Cl2F3N2O3S3/c21-13-4-5-16(15(22)10-13)32-19(28)14-2-1-7-26-18(14)31-8-9-33(29,30)17-6-3-12(11-27-17)20(23,24)25/h1-7,10-11H,8-9H2
InChIKeyQFDUVUOFOCDUFE-UHFFFAOYSA-N
MW553.44 g/mol
LogP6.30
Rot. Bonds7

About S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate

S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate (PubChem CID 2821388) has the molecular formula C20H13Cl2F3N2O3S3 and a molecular weight of 553.44 g/mol. Its IUPAC name is S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate.

Molecular Properties

Compound NameS-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate
PubChem CID2821388
Molecular FormulaC20H13Cl2F3N2O3S3
Molecular Weight553.44 g/mol
Exact Mass551.94
IUPAC NameS-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1Cl)c1cccnc1SCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H13Cl2F3N2O3S3/c21-13-4-5-16(15(22)10-13)32-19(28)14-2-1-7-26-18(14)31-8-9-33(29,30)17-6-3-12(11-27-17)20(23,24)25/h1-7,10-11H,8-9H2
InChIKeyQFDUVUOFOCDUFE-UHFFFAOYSA-N
XLogP6.30
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.44
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate?
The IUPAC name of S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate (CID 2821388) is S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate.
What is the SMILES notation for S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate?
The canonical SMILES for S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate is O=C(Sc1ccc(Cl)cc1Cl)c1cccnc1SCCS(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate?
The InChIKey is QFDUVUOFOCDUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O3S3/c21-13-4-5-16(15(22)10-13)32-19(28)14-2-1-7-26-18(14)31-8-9-33(29,30)17-6-3-12(11-27-17)20(23,24)25/h1-7,10-11H,8-9H2.
What are the key properties of S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate?
S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate has a molecular weight of 553.44 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4-dichlorophenyl) 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carbothioate is sourced from PubChem (CID 2821388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).