1,5-difluoro-2-isothiocyanato-4-methylbenzene

C8H5F2NS — CID 89172326

IUPAC1,5-difluoro-2-isothiocyanato-4-methylbenzene
SMILESCc1cc(N=C=S)c(F)cc1F
InChIInChI=1S/C8H5F2NS/c1-5-2-8(11-4-12)7(10)3-6(5)9/h2-3H,1H3
InChIKeyRSWNZNNUVOBQEK-UHFFFAOYSA-N
MW185.20 g/mol
LogP3.01
Rot. Bonds1

About 1,5-difluoro-2-isothiocyanato-4-methylbenzene

1,5-difluoro-2-isothiocyanato-4-methylbenzene (PubChem CID 89172326) has the molecular formula C8H5F2NS and a molecular weight of 185.20 g/mol. Its IUPAC name is 1,5-difluoro-2-isothiocyanato-4-methylbenzene.

Molecular Properties

Compound Name1,5-difluoro-2-isothiocyanato-4-methylbenzene
PubChem CID89172326
Molecular FormulaC8H5F2NS
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name1,5-difluoro-2-isothiocyanato-4-methylbenzene
SMILESCc1cc(N=C=S)c(F)cc1F
InChIInChI=1S/C8H5F2NS/c1-5-2-8(11-4-12)7(10)3-6(5)9/h2-3H,1H3
InChIKeyRSWNZNNUVOBQEK-UHFFFAOYSA-N
XLogP3.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 53.01
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 1,5-difluoro-2-isothiocyanato-4-methylbenzene?
The IUPAC name of 1,5-difluoro-2-isothiocyanato-4-methylbenzene (CID 89172326) is 1,5-difluoro-2-isothiocyanato-4-methylbenzene.
What is the SMILES notation for 1,5-difluoro-2-isothiocyanato-4-methylbenzene?
The canonical SMILES for 1,5-difluoro-2-isothiocyanato-4-methylbenzene is Cc1cc(N=C=S)c(F)cc1F.
What is the InChIKey of 1,5-difluoro-2-isothiocyanato-4-methylbenzene?
The InChIKey is RSWNZNNUVOBQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NS/c1-5-2-8(11-4-12)7(10)3-6(5)9/h2-3H,1H3.
What are the key properties of 1,5-difluoro-2-isothiocyanato-4-methylbenzene?
1,5-difluoro-2-isothiocyanato-4-methylbenzene has a molecular weight of 185.20 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2-isothiocyanato-4-methylbenzene is sourced from PubChem (CID 89172326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).