2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone

C16H10F3NO2S2 — CID 15485915

IUPAC2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(C(=C1SCS1)c1ccncc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H10F3NO2S2/c17-16(18,19)22-12-3-1-11(2-4-12)14(21)13(15-23-9-24-15)10-5-7-20-8-6-10/h1-8H,9H2
InChIKeyBISMUXJQYADMJH-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.97
Rot. Bonds4

About 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone

2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 15485915) has the molecular formula C16H10F3NO2S2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID15485915
Molecular FormulaC16H10F3NO2S2
Molecular Weight369.39 g/mol
Exact Mass369.01
IUPAC Name2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(C(=C1SCS1)c1ccncc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H10F3NO2S2/c17-16(18,19)22-12-3-1-11(2-4-12)14(21)13(15-23-9-24-15)10-5-7-20-8-6-10/h1-8H,9H2
InChIKeyBISMUXJQYADMJH-UHFFFAOYSA-N
XLogP4.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone (CID 15485915) is 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone is O=C(C(=C1SCS1)c1ccncc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is BISMUXJQYADMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2S2/c17-16(18,19)22-12-3-1-11(2-4-12)14(21)13(15-23-9-24-15)10-5-7-20-8-6-10/h1-8H,9H2.
What are the key properties of 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone?
2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 369.39 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithietan-2-ylidene)-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 15485915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).