1-fluoro-4-(2-isothiocyanatophenyl)benzene

C13H8FNS — CID 139946317

IUPAC1-fluoro-4-(2-isothiocyanatophenyl)benzene
SMILESFc1ccc(-c2ccccc2N=C=S)cc1
InChIInChI=1S/C13H8FNS/c14-11-7-5-10(6-8-11)12-3-1-2-4-13(12)15-9-16/h1-8H
InChIKeyHDACWFZGZYNUEP-UHFFFAOYSA-N
MW229.28 g/mol
LogP4.23
Rot. Bonds2

About 1-fluoro-4-(2-isothiocyanatophenyl)benzene

1-fluoro-4-(2-isothiocyanatophenyl)benzene (PubChem CID 139946317) has the molecular formula C13H8FNS and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-fluoro-4-(2-isothiocyanatophenyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(2-isothiocyanatophenyl)benzene
PubChem CID139946317
Molecular FormulaC13H8FNS
Molecular Weight229.28 g/mol
Exact Mass229.04
IUPAC Name1-fluoro-4-(2-isothiocyanatophenyl)benzene
SMILESFc1ccc(-c2ccccc2N=C=S)cc1
InChIInChI=1S/C13H8FNS/c14-11-7-5-10(6-8-11)12-3-1-2-4-13(12)15-9-16/h1-8H
InChIKeyHDACWFZGZYNUEP-UHFFFAOYSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-isothiocyanatophenyl)-1H-diazirine
CID 91219856
1-isoselenocyanato-2-phenylbenzene
CID 155664094
1-bromo-2-fluoro-3-isothiocyanatobenzene
CID 83402408
1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene
CID 18504385
1-(4-fluorophenyl)-8-methylnaphthalene
CID 57338261
1,2-bis(4-fluorophenyl)-N,N'-bis(2-phenylphenyl)ethane-1,2-diimine;dichloronickel
CID 140654262
1,3-bis(4-fluorophenyl)-2-methylbenzene
CID 58586629
1,2-bis(4-fluorophenyl)acenaphthylene
CID 23635200
bis[2-(4-fluorophenyl)phenyl]methanone
CID 141033453
1-fluoro-4-[4-[4-[4-[4-[4-[4-(4-fluorophenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 58320925
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732
1-fluoro-2-(4-fluorophenyl)-3-phenylbenzene
CID 57054132

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(2-isothiocyanatophenyl)benzene?
The IUPAC name of 1-fluoro-4-(2-isothiocyanatophenyl)benzene (CID 139946317) is 1-fluoro-4-(2-isothiocyanatophenyl)benzene.
What is the SMILES notation for 1-fluoro-4-(2-isothiocyanatophenyl)benzene?
The canonical SMILES for 1-fluoro-4-(2-isothiocyanatophenyl)benzene is Fc1ccc(-c2ccccc2N=C=S)cc1.
What is the InChIKey of 1-fluoro-4-(2-isothiocyanatophenyl)benzene?
The InChIKey is HDACWFZGZYNUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNS/c14-11-7-5-10(6-8-11)12-3-1-2-4-13(12)15-9-16/h1-8H.
What are the key properties of 1-fluoro-4-(2-isothiocyanatophenyl)benzene?
1-fluoro-4-(2-isothiocyanatophenyl)benzene has a molecular weight of 229.28 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(2-isothiocyanatophenyl)benzene is sourced from PubChem (CID 139946317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).