pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane

C7H4F5NS2 — CID 86707674

IUPACpentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1cccc(N=C=S)c1
InChIInChI=1S/C7H4F5NS2/c8-15(9,10,11,12)7-3-1-2-6(4-7)13-5-14/h1-4H
InChIKeySPDKDCMHMOQEJY-UHFFFAOYSA-N
MW261.24 g/mol
LogP5.08
Rot. Bonds2

About pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane

pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane (PubChem CID 86707674) has the molecular formula C7H4F5NS2 and a molecular weight of 261.24 g/mol. Its IUPAC name is pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane
PubChem CID86707674
Molecular FormulaC7H4F5NS2
Molecular Weight261.24 g/mol
Exact Mass260.97
IUPAC Namepentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1cccc(N=C=S)c1
InChIInChI=1S/C7H4F5NS2/c8-15(9,10,11,12)7-3-1-2-6(4-7)13-5-14/h1-4H
InChIKeySPDKDCMHMOQEJY-UHFFFAOYSA-N
XLogP5.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.24
LogP ≤ 55.08
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 pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane?
The IUPAC name of pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane (CID 86707674) is pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane.
What is the SMILES notation for pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane?
The canonical SMILES for pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane is FS(F)(F)(F)(F)c1cccc(N=C=S)c1.
What is the InChIKey of pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane?
The InChIKey is SPDKDCMHMOQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F5NS2/c8-15(9,10,11,12)7-3-1-2-6(4-7)13-5-14/h1-4H.
What are the key properties of pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane?
pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane has a molecular weight of 261.24 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-(3-isothiocyanatophenyl)-λ6-sulfane is sourced from PubChem (CID 86707674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).