1,2-difluoro-3-isothiocyanatobenzene

C7H3F2NS — CID 2758330

IUPAC1,2-difluoro-3-isothiocyanatobenzene
SMILESFc1cccc(N=C=S)c1F
InChIInChI=1S/C7H3F2NS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
InChIKeyLXZMTMXKVJBKNI-UHFFFAOYSA-N
MW171.17 g/mol
LogP2.70
Rot. Bonds1

About 1,2-difluoro-3-isothiocyanatobenzene

1,2-difluoro-3-isothiocyanatobenzene (PubChem CID 2758330) has the molecular formula C7H3F2NS and a molecular weight of 171.17 g/mol. Its IUPAC name is 1,2-difluoro-3-isothiocyanatobenzene.

Molecular Properties

Compound Name1,2-difluoro-3-isothiocyanatobenzene
PubChem CID2758330
Molecular FormulaC7H3F2NS
Molecular Weight171.17 g/mol
Exact Mass171.00
IUPAC Name1,2-difluoro-3-isothiocyanatobenzene
SMILESFc1cccc(N=C=S)c1F
InChIInChI=1S/C7H3F2NS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
InChIKeyLXZMTMXKVJBKNI-UHFFFAOYSA-N
XLogP2.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 52.70
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 1,2-difluoro-3-isothiocyanatobenzene?
The IUPAC name of 1,2-difluoro-3-isothiocyanatobenzene (CID 2758330) is 1,2-difluoro-3-isothiocyanatobenzene.
What is the SMILES notation for 1,2-difluoro-3-isothiocyanatobenzene?
The canonical SMILES for 1,2-difluoro-3-isothiocyanatobenzene is Fc1cccc(N=C=S)c1F.
What is the InChIKey of 1,2-difluoro-3-isothiocyanatobenzene?
The InChIKey is LXZMTMXKVJBKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2NS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H.
What are the key properties of 1,2-difluoro-3-isothiocyanatobenzene?
1,2-difluoro-3-isothiocyanatobenzene has a molecular weight of 171.17 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-isothiocyanatobenzene is sourced from PubChem (CID 2758330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).