2-chloro-1-fluoro-4-isothiocyanatobenzene

C7H3ClFNS — CID 518820

IUPAC2-chloro-1-fluoro-4-isothiocyanatobenzene
SMILESFc1ccc(N=C=S)cc1Cl
InChIInChI=1S/C7H3ClFNS/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
InChIKeyBUVRIIKIGKFOKD-UHFFFAOYSA-N
MW187.63 g/mol
LogP3.21
Rot. Bonds1

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

2-chloro-1-fluoro-4-isothiocyanatobenzene (PubChem CID 518820) has the molecular formula C7H3ClFNS and a molecular weight of 187.63 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-isothiocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-isothiocyanatobenzene
PubChem CID518820
Molecular FormulaC7H3ClFNS
Molecular Weight187.63 g/mol
Exact Mass186.97
IUPAC Name2-chloro-1-fluoro-4-isothiocyanatobenzene
SMILESFc1ccc(N=C=S)cc1Cl
InChIInChI=1S/C7H3ClFNS/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
InChIKeyBUVRIIKIGKFOKD-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 2-chloro-1-fluoro-4-isothiocyanatobenzene?
The IUPAC name of 2-chloro-1-fluoro-4-isothiocyanatobenzene (CID 518820) is 2-chloro-1-fluoro-4-isothiocyanatobenzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-isothiocyanatobenzene?
The canonical SMILES for 2-chloro-1-fluoro-4-isothiocyanatobenzene is Fc1ccc(N=C=S)cc1Cl.
What is the InChIKey of 2-chloro-1-fluoro-4-isothiocyanatobenzene?
The InChIKey is BUVRIIKIGKFOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNS/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H.
What are the key properties of 2-chloro-1-fluoro-4-isothiocyanatobenzene?
2-chloro-1-fluoro-4-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 2-chloro-1-fluoro-4-isothiocyanatobenzene is sourced from PubChem (CID 518820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).