1-fluoro-3-(isothiocyanatomethyl)benzene

C8H6FNS — CID 2737275

IUPAC1-fluoro-3-(isothiocyanatomethyl)benzene
SMILESFc1cccc(CN=C=S)c1
InChIInChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKeyCCKNPKNHNFDGND-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.43
Rot. Bonds2

About 1-fluoro-3-(isothiocyanatomethyl)benzene

1-fluoro-3-(isothiocyanatomethyl)benzene (PubChem CID 2737275) has the molecular formula C8H6FNS and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-fluoro-3-(isothiocyanatomethyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(isothiocyanatomethyl)benzene
PubChem CID2737275
Molecular FormulaC8H6FNS
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name1-fluoro-3-(isothiocyanatomethyl)benzene
SMILESFc1cccc(CN=C=S)c1
InChIInChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKeyCCKNPKNHNFDGND-UHFFFAOYSA-N
XLogP2.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(isothiocyanatomethyl)benzene?
The IUPAC name of 1-fluoro-3-(isothiocyanatomethyl)benzene (CID 2737275) is 1-fluoro-3-(isothiocyanatomethyl)benzene.
What is the SMILES notation for 1-fluoro-3-(isothiocyanatomethyl)benzene?
The canonical SMILES for 1-fluoro-3-(isothiocyanatomethyl)benzene is Fc1cccc(CN=C=S)c1.
What is the InChIKey of 1-fluoro-3-(isothiocyanatomethyl)benzene?
The InChIKey is CCKNPKNHNFDGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2.
What are the key properties of 1-fluoro-3-(isothiocyanatomethyl)benzene?
1-fluoro-3-(isothiocyanatomethyl)benzene has a molecular weight of 167.21 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(isothiocyanatomethyl)benzene is sourced from PubChem (CID 2737275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).