2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene

C8H4ClF2NOS — CID 5152198

IUPAC2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene
SMILESFC(F)Oc1ccc(N=C=S)cc1Cl
InChIInChI=1S/C8H4ClF2NOS/c9-6-3-5(12-4-14)1-2-7(6)13-8(10)11/h1-3,8H
InChIKeyUPXFYVUFZDMGES-UHFFFAOYSA-N
MW235.64 g/mol
LogP3.68
Rot. Bonds3

About 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene

2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene (PubChem CID 5152198) has the molecular formula C8H4ClF2NOS and a molecular weight of 235.64 g/mol. Its IUPAC name is 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene
PubChem CID5152198
Molecular FormulaC8H4ClF2NOS
Molecular Weight235.64 g/mol
Exact Mass234.97
IUPAC Name2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene
SMILESFC(F)Oc1ccc(N=C=S)cc1Cl
InChIInChI=1S/C8H4ClF2NOS/c9-6-3-5(12-4-14)1-2-7(6)13-8(10)11/h1-3,8H
InChIKeyUPXFYVUFZDMGES-UHFFFAOYSA-N
XLogP3.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(difluoromethoxy)-4-isothiocyanatobenzene?
The IUPAC name of 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene (CID 5152198) is 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene.
What is the SMILES notation for 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene?
The canonical SMILES for 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene is FC(F)Oc1ccc(N=C=S)cc1Cl.
What is the InChIKey of 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene?
The InChIKey is UPXFYVUFZDMGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NOS/c9-6-3-5(12-4-14)1-2-7(6)13-8(10)11/h1-3,8H.
What are the key properties of 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene?
2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene has a molecular weight of 235.64 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene is sourced from PubChem (CID 5152198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).