2,2,2-trifluoro-1-naphthalen-1-ylethanethione

C12H7F3S — CID 23496318

IUPAC2,2,2-trifluoro-1-naphthalen-1-ylethanethione
SMILESFC(F)(F)C(=S)c1cccc2ccccc12
InChIInChI=1S/C12H7F3S/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyLULURALBVBUNQZ-UHFFFAOYSA-N
MW240.25 g/mol
LogP4.12
Rot. Bonds1

About 2,2,2-trifluoro-1-naphthalen-1-ylethanethione

2,2,2-trifluoro-1-naphthalen-1-ylethanethione (PubChem CID 23496318) has the molecular formula C12H7F3S and a molecular weight of 240.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-naphthalen-1-ylethanethione.

Molecular Properties

Compound Name2,2,2-trifluoro-1-naphthalen-1-ylethanethione
PubChem CID23496318
Molecular FormulaC12H7F3S
Molecular Weight240.25 g/mol
Exact Mass240.02
IUPAC Name2,2,2-trifluoro-1-naphthalen-1-ylethanethione
SMILESFC(F)(F)C(=S)c1cccc2ccccc12
InChIInChI=1S/C12H7F3S/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyLULURALBVBUNQZ-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 131842500
CID 131842500
2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone
CID 175439147
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
CID 67502188
2-chloro-2,2-difluoro-1-naphthalen-1-ylethanone
CID 91636167
1-naphthalen-1-ylethylidenezirconium(2+)
CID 158619381
2-phenylpropan-2-yl naphthalene-1-carbodithioate
CID 10193325
CID 129133768
CID 129133768
(E)-4,4,4-trifluoro-1-naphthalen-1-ylbut-2-en-1-one
CID 101484406
naphthalen-1-yl-(2,3,4,5,6-pentafluorophenyl)methanone
CID 146007709
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
N-(dinaphthalen-1-ylmethylidene)hydroxylamine
CID 88653107

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-naphthalen-1-ylethanethione?
The IUPAC name of 2,2,2-trifluoro-1-naphthalen-1-ylethanethione (CID 23496318) is 2,2,2-trifluoro-1-naphthalen-1-ylethanethione.
What is the SMILES notation for 2,2,2-trifluoro-1-naphthalen-1-ylethanethione?
The canonical SMILES for 2,2,2-trifluoro-1-naphthalen-1-ylethanethione is FC(F)(F)C(=S)c1cccc2ccccc12.
What is the InChIKey of 2,2,2-trifluoro-1-naphthalen-1-ylethanethione?
The InChIKey is LULURALBVBUNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3S/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H.
What are the key properties of 2,2,2-trifluoro-1-naphthalen-1-ylethanethione?
2,2,2-trifluoro-1-naphthalen-1-ylethanethione has a molecular weight of 240.25 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-naphthalen-1-ylethanethione is sourced from PubChem (CID 23496318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).