1-chloro-4-fluoro-2-isothiocyanatobenzene

C7H3ClFNS — CID 2757582

IUPAC1-chloro-4-fluoro-2-isothiocyanatobenzene
SMILESFc1ccc(Cl)c(N=C=S)c1
InChIInChI=1S/C7H3ClFNS/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H
InChIKeyQABOGYOGBPYGBP-UHFFFAOYSA-N
MW187.63 g/mol
LogP3.21
Rot. Bonds1

About 1-chloro-4-fluoro-2-isothiocyanatobenzene

1-chloro-4-fluoro-2-isothiocyanatobenzene (PubChem CID 2757582) has the molecular formula C7H3ClFNS and a molecular weight of 187.63 g/mol. Its IUPAC name is 1-chloro-4-fluoro-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1-chloro-4-fluoro-2-isothiocyanatobenzene
PubChem CID2757582
Molecular FormulaC7H3ClFNS
Molecular Weight187.63 g/mol
Exact Mass186.97
IUPAC Name1-chloro-4-fluoro-2-isothiocyanatobenzene
SMILESFc1ccc(Cl)c(N=C=S)c1
InChIInChI=1S/C7H3ClFNS/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H
InChIKeyQABOGYOGBPYGBP-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 53.21
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-chloro-4-fluoro-2-isothiocyanatobenzene?
The IUPAC name of 1-chloro-4-fluoro-2-isothiocyanatobenzene (CID 2757582) is 1-chloro-4-fluoro-2-isothiocyanatobenzene.
What is the SMILES notation for 1-chloro-4-fluoro-2-isothiocyanatobenzene?
The canonical SMILES for 1-chloro-4-fluoro-2-isothiocyanatobenzene is Fc1ccc(Cl)c(N=C=S)c1.
What is the InChIKey of 1-chloro-4-fluoro-2-isothiocyanatobenzene?
The InChIKey is QABOGYOGBPYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNS/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H.
What are the key properties of 1-chloro-4-fluoro-2-isothiocyanatobenzene?
1-chloro-4-fluoro-2-isothiocyanatobenzene has a molecular weight of 187.63 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-2-isothiocyanatobenzene is sourced from PubChem (CID 2757582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).