2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial

C10H8F3NOS — CID 90907330

IUPAC2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial
SMILESFC(F)(F)Oc1ccc(/C=N/CC=S)cc1
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)15-9-3-1-8(2-4-9)7-14-5-6-16/h1-4,6-7H,5H2/b14-7+
InChIKeyQNSGZJRLCJCTTH-VGOFMYFVSA-N
MW247.24 g/mol
LogP3.00
Rot. Bonds4

About 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial

2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial (PubChem CID 90907330) has the molecular formula C10H8F3NOS and a molecular weight of 247.24 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial
PubChem CID90907330
Molecular FormulaC10H8F3NOS
Molecular Weight247.24 g/mol
Exact Mass247.03
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial
SMILESFC(F)(F)Oc1ccc(/C=N/CC=S)cc1
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)15-9-3-1-8(2-4-9)7-14-5-6-16/h1-4,6-7H,5H2/b14-7+
InChIKeyQNSGZJRLCJCTTH-VGOFMYFVSA-N
XLogP3.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial (CID 90907330) is 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial is FC(F)(F)Oc1ccc(/C=N/CC=S)cc1.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial?
The InChIKey is QNSGZJRLCJCTTH-VGOFMYFVSA-N. The full InChI is InChI=1S/C10H8F3NOS/c11-10(12,13)15-9-3-1-8(2-4-9)7-14-5-6-16/h1-4,6-7H,5H2/b14-7+.
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial?
2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial has a molecular weight of 247.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial is sourced from PubChem (CID 90907330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).