S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate

C19H20F3NO3S3 — CID 2821409

IUPACS-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate
SMILESCC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S3/c1-18(2,3)28-17(24)15-8-5-9-23-16(15)27-10-11-29(25,26)14-7-4-6-13(12-14)19(20,21)22/h4-9,12H,10-11H2,1-3H3
InChIKeyLYBACNFIHGHLEC-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.34
Rot. Bonds6

About S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate

S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate (PubChem CID 2821409) has the molecular formula C19H20F3NO3S3 and a molecular weight of 463.57 g/mol. Its IUPAC name is S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate
PubChem CID2821409
Molecular FormulaC19H20F3NO3S3
Molecular Weight463.57 g/mol
Exact Mass463.06
IUPAC NameS-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate
SMILESCC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S3/c1-18(2,3)28-17(24)15-8-5-9-23-16(15)27-10-11-29(25,26)14-7-4-6-13(12-14)19(20,21)22/h4-9,12H,10-11H2,1-3H3
InChIKeyLYBACNFIHGHLEC-UHFFFAOYSA-N
XLogP5.34
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate?
The IUPAC name of S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate (CID 2821409) is S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate.
What is the SMILES notation for S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate?
The canonical SMILES for S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate is CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate?
The InChIKey is LYBACNFIHGHLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S3/c1-18(2,3)28-17(24)15-8-5-9-23-16(15)27-10-11-29(25,26)14-7-4-6-13(12-14)19(20,21)22/h4-9,12H,10-11H2,1-3H3.
What are the key properties of S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate?
S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate has a molecular weight of 463.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carbothioate is sourced from PubChem (CID 2821409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).