1-fluoro-4-(1-isothiocyanatoethyl)benzene

C9H8FNS — CID 519536

IUPAC1-fluoro-4-(1-isothiocyanatoethyl)benzene
SMILESCC(N=C=S)c1ccc(F)cc1
InChIInChI=1S/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKeyJXMBAXGHCKMDES-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.99
Rot. Bonds2

About 1-fluoro-4-(1-isothiocyanatoethyl)benzene

1-fluoro-4-(1-isothiocyanatoethyl)benzene (PubChem CID 519536) has the molecular formula C9H8FNS and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-fluoro-4-(1-isothiocyanatoethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isothiocyanatoethyl)benzene
PubChem CID519536
Molecular FormulaC9H8FNS
Molecular Weight181.23 g/mol
Exact Mass181.04
IUPAC Name1-fluoro-4-(1-isothiocyanatoethyl)benzene
SMILESCC(N=C=S)c1ccc(F)cc1
InChIInChI=1S/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKeyJXMBAXGHCKMDES-UHFFFAOYSA-N
XLogP2.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.99
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-4-(1-isothiocyanatoethyl)benzene?
The IUPAC name of 1-fluoro-4-(1-isothiocyanatoethyl)benzene (CID 519536) is 1-fluoro-4-(1-isothiocyanatoethyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-isothiocyanatoethyl)benzene?
The canonical SMILES for 1-fluoro-4-(1-isothiocyanatoethyl)benzene is CC(N=C=S)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(1-isothiocyanatoethyl)benzene?
The InChIKey is JXMBAXGHCKMDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3.
What are the key properties of 1-fluoro-4-(1-isothiocyanatoethyl)benzene?
1-fluoro-4-(1-isothiocyanatoethyl)benzene has a molecular weight of 181.23 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isothiocyanatoethyl)benzene is sourced from PubChem (CID 519536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).