1,1,1-trifluoroheptan-2-yl thiocyanate

C8H12F3NS — CID 139974268

IUPAC1,1,1-trifluoroheptan-2-yl thiocyanate
SMILESCCCCCC(SC#N)C(F)(F)F
InChIInChI=1S/C8H12F3NS/c1-2-3-4-5-7(13-6-12)8(9,10)11/h7H,2-5H2,1H3
InChIKeyUERWMKXHZJQZJY-UHFFFAOYSA-N
MW211.25 g/mol
LogP3.71
Rot. Bonds5

About 1,1,1-trifluoroheptan-2-yl thiocyanate

1,1,1-trifluoroheptan-2-yl thiocyanate (PubChem CID 139974268) has the molecular formula C8H12F3NS and a molecular weight of 211.25 g/mol. Its IUPAC name is 1,1,1-trifluoroheptan-2-yl thiocyanate.

Molecular Properties

Compound Name1,1,1-trifluoroheptan-2-yl thiocyanate
PubChem CID139974268
Molecular FormulaC8H12F3NS
Molecular Weight211.25 g/mol
Exact Mass211.06
IUPAC Name1,1,1-trifluoroheptan-2-yl thiocyanate
SMILESCCCCCC(SC#N)C(F)(F)F
InChIInChI=1S/C8H12F3NS/c1-2-3-4-5-7(13-6-12)8(9,10)11/h7H,2-5H2,1H3
InChIKeyUERWMKXHZJQZJY-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoroheptan-2-yl thiocyanate?
The IUPAC name of 1,1,1-trifluoroheptan-2-yl thiocyanate (CID 139974268) is 1,1,1-trifluoroheptan-2-yl thiocyanate.
What is the SMILES notation for 1,1,1-trifluoroheptan-2-yl thiocyanate?
The canonical SMILES for 1,1,1-trifluoroheptan-2-yl thiocyanate is CCCCCC(SC#N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoroheptan-2-yl thiocyanate?
The InChIKey is UERWMKXHZJQZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NS/c1-2-3-4-5-7(13-6-12)8(9,10)11/h7H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoroheptan-2-yl thiocyanate?
1,1,1-trifluoroheptan-2-yl thiocyanate has a molecular weight of 211.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoroheptan-2-yl thiocyanate is sourced from PubChem (CID 139974268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).