1-(2,5-difluorophenyl)ethanethione

C8H6F2S — CID 143795171

IUPAC1-(2,5-difluorophenyl)ethanethione
SMILESCC(=S)c1cc(F)ccc1F
InChIInChI=1S/C8H6F2S/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
InChIKeyOYPMVPISHFCAQQ-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.70
Rot. Bonds1

About 1-(2,5-difluorophenyl)ethanethione

1-(2,5-difluorophenyl)ethanethione (PubChem CID 143795171) has the molecular formula C8H6F2S and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethanethione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethanethione
PubChem CID143795171
Molecular FormulaC8H6F2S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name1-(2,5-difluorophenyl)ethanethione
SMILESCC(=S)c1cc(F)ccc1F
InChIInChI=1S/C8H6F2S/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
InChIKeyOYPMVPISHFCAQQ-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.70
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

2-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]guanidine
CID 9058020
N-butan-2-yl-2,5-difluorobenzenecarbothioamide
CID 143795186
1-(2,5-difluorophenyl)-3-methylbut-3-en-1-one
CID 79177351
(2,5-difluorophenyl)-(4-fluoro-3-methylphenyl)methanone
CID 62802416
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432
(2,5-difluorophenyl)-(2,5-dimethylphenyl)methanone
CID 43337442
5-ethanethioyl-2-fluorobenzamide
CID 143472419
1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456132
2-(2,5-difluorophenyl)-N-methyl-2-oxoacetamide
CID 82112280
(2,5-difluorophenyl)-(3-fluorophenyl)methanone
CID 43159843
2-bromo-1-(2,5-difluorophenyl)-2,2-difluoroethanone
CID 130136879
4-fluoro-1,2-bis(prop-1-en-2-yl)benzene
CID 139356848

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethanethione?
The IUPAC name of 1-(2,5-difluorophenyl)ethanethione (CID 143795171) is 1-(2,5-difluorophenyl)ethanethione.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethanethione?
The canonical SMILES for 1-(2,5-difluorophenyl)ethanethione is CC(=S)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)ethanethione?
The InChIKey is OYPMVPISHFCAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2S/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3.
What are the key properties of 1-(2,5-difluorophenyl)ethanethione?
1-(2,5-difluorophenyl)ethanethione has a molecular weight of 172.20 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethanethione is sourced from PubChem (CID 143795171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).