1,3-dichloro-5-fluoro-2-isothiocyanatobenzene

C7H2Cl2FNS — CID 83077681

IUPAC1,3-dichloro-5-fluoro-2-isothiocyanatobenzene
SMILESFc1cc(Cl)c(N=C=S)c(Cl)c1
InChIInChI=1S/C7H2Cl2FNS/c8-5-1-4(10)2-6(9)7(5)11-3-12/h1-2H
InChIKeyASTXSJBUNUUSTN-UHFFFAOYSA-N
MW222.07 g/mol
LogP3.87
Rot. Bonds1

About 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene

1,3-dichloro-5-fluoro-2-isothiocyanatobenzene (PubChem CID 83077681) has the molecular formula C7H2Cl2FNS and a molecular weight of 222.07 g/mol. Its IUPAC name is 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1,3-dichloro-5-fluoro-2-isothiocyanatobenzene
PubChem CID83077681
Molecular FormulaC7H2Cl2FNS
Molecular Weight222.07 g/mol
Exact Mass220.93
IUPAC Name1,3-dichloro-5-fluoro-2-isothiocyanatobenzene
SMILESFc1cc(Cl)c(N=C=S)c(Cl)c1
InChIInChI=1S/C7H2Cl2FNS/c8-5-1-4(10)2-6(9)7(5)11-3-12/h1-2H
InChIKeyASTXSJBUNUUSTN-UHFFFAOYSA-N
XLogP3.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 53.87
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 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene?
The IUPAC name of 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene (CID 83077681) is 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene.
What is the SMILES notation for 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene?
The canonical SMILES for 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene is Fc1cc(Cl)c(N=C=S)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene?
The InChIKey is ASTXSJBUNUUSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2FNS/c8-5-1-4(10)2-6(9)7(5)11-3-12/h1-2H.
What are the key properties of 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene?
1,3-dichloro-5-fluoro-2-isothiocyanatobenzene has a molecular weight of 222.07 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-fluoro-2-isothiocyanatobenzene is sourced from PubChem (CID 83077681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).