S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate

C14H7F6NOS — CID 2744390

IUPACS-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate
SMILESO=C(Sc1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H7F6NOS/c15-13(16,17)9-3-1-8(2-4-9)12(22)23-11-6-5-10(7-21-11)14(18,19)20/h1-7H
InChIKeyFPMRRPQCKQOVQZ-UHFFFAOYSA-N
MW351.27 g/mol
LogP5.05
Rot. Bonds2

About S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate

S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate (PubChem CID 2744390) has the molecular formula C14H7F6NOS and a molecular weight of 351.27 g/mol. Its IUPAC name is S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate
PubChem CID2744390
Molecular FormulaC14H7F6NOS
Molecular Weight351.27 g/mol
Exact Mass351.02
IUPAC NameS-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate
SMILESO=C(Sc1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H7F6NOS/c15-13(16,17)9-3-1-8(2-4-9)12(22)23-11-6-5-10(7-21-11)14(18,19)20/h1-7H
InChIKeyFPMRRPQCKQOVQZ-UHFFFAOYSA-N
XLogP5.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.27
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]furan-2-carboxylic acid
CID 62206914
S-pyridin-2-yl 4-tert-butylbenzenecarbothioate
CID 901065
1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
trimethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]silane
CID 640487
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
CID 115491188
2-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
CID 43094741
1,1-dioxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]thiolan-3-ol
CID 60669758
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 55180135
2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 65253161
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776

Frequently Asked Questions

What is the IUPAC name of S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate?
The IUPAC name of S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate (CID 2744390) is S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate.
What is the SMILES notation for S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate?
The canonical SMILES for S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate is O=C(Sc1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate?
The InChIKey is FPMRRPQCKQOVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NOS/c15-13(16,17)9-3-1-8(2-4-9)12(22)23-11-6-5-10(7-21-11)14(18,19)20/h1-7H.
What are the key properties of S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate?
S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate has a molecular weight of 351.27 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenecarbothioate is sourced from PubChem (CID 2744390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).