1-chloro-2-(trifluoromethyl)benzene thiocyanate

C8H4ClF3NS- — CID 86593094

IUPAC1-chloro-2-(trifluoromethyl)benzene thiocyanate
SMILESFC(F)(F)c1ccccc1Cl.N#C[S-]
InChIInChI=1S/C7H4ClF3.CHNS/c8-6-4-2-1-3-5(6)7(9,10)11;2-1-3/h1-4H;3H/p-1
InChIKeyBFJAIQCBIVMRCL-UHFFFAOYSA-M
MW238.64 g/mol
LogP3.37
Rot. Bonds

About 1-chloro-2-(trifluoromethyl)benzene thiocyanate

1-chloro-2-(trifluoromethyl)benzene thiocyanate (PubChem CID 86593094) has the molecular formula C8H4ClF3NS- and a molecular weight of 238.64 g/mol. Its IUPAC name is 1-chloro-2-(trifluoromethyl)benzene thiocyanate.

Molecular Properties

Compound Name1-chloro-2-(trifluoromethyl)benzene thiocyanate
PubChem CID86593094
Molecular FormulaC8H4ClF3NS-
Molecular Weight238.64 g/mol
Exact Mass237.97
IUPAC Name1-chloro-2-(trifluoromethyl)benzene thiocyanate
SMILESFC(F)(F)c1ccccc1Cl.N#C[S-]
InChIInChI=1S/C7H4ClF3.CHNS/c8-6-4-2-1-3-5(6)7(9,10)11;2-1-3/h1-4H;3H/p-1
InChIKeyBFJAIQCBIVMRCL-UHFFFAOYSA-M
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.64
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(trifluoromethyl)benzene thiocyanate?
The IUPAC name of 1-chloro-2-(trifluoromethyl)benzene thiocyanate (CID 86593094) is 1-chloro-2-(trifluoromethyl)benzene thiocyanate.
What is the SMILES notation for 1-chloro-2-(trifluoromethyl)benzene thiocyanate?
The canonical SMILES for 1-chloro-2-(trifluoromethyl)benzene thiocyanate is FC(F)(F)c1ccccc1Cl.N#C[S-].
What is the InChIKey of 1-chloro-2-(trifluoromethyl)benzene thiocyanate?
The InChIKey is BFJAIQCBIVMRCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClF3.CHNS/c8-6-4-2-1-3-5(6)7(9,10)11;2-1-3/h1-4H;3H/p-1.
What are the key properties of 1-chloro-2-(trifluoromethyl)benzene thiocyanate?
1-chloro-2-(trifluoromethyl)benzene thiocyanate has a molecular weight of 238.64 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(trifluoromethyl)benzene thiocyanate is sourced from PubChem (CID 86593094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).