butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

C10H14F7NS — CID 157158697

IUPACbutyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
SMILESCCC(F)(C(F)(F)F)C(F)(F)F.CCCCSC#N
InChIInChI=1S/C5H5F7.C5H9NS/c1-2-3(6,4(7,8)9)5(10,11)12;1-2-3-4-7-5-6/h2H2,1H3;2-4H2,1H3
InChIKeyAMCQYRUAMNDLDW-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.23
Rot. Bonds4

About butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane (PubChem CID 157158697) has the molecular formula C10H14F7NS and a molecular weight of 313.28 g/mol. Its IUPAC name is butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane.

Molecular Properties

Compound Namebutyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
PubChem CID157158697
Molecular FormulaC10H14F7NS
Molecular Weight313.28 g/mol
Exact Mass313.07
IUPAC Namebutyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
SMILESCCC(F)(C(F)(F)F)C(F)(F)F.CCCCSC#N
InChIInChI=1S/C5H5F7.C5H9NS/c1-2-3(6,4(7,8)9)5(10,11)12;1-2-3-4-7-5-6/h2H2,1H3;2-4H2,1H3
InChIKeyAMCQYRUAMNDLDW-UHFFFAOYSA-N
XLogP5.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.23
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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Related Compounds

[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl] thiocyanate
CID 58901158
(3-Fluoro-3-methylbutyl) thiocyanate
CID 87159333

Frequently Asked Questions

What is the IUPAC name of butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane?
The IUPAC name of butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane (CID 157158697) is butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane.
What is the SMILES notation for butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane?
The canonical SMILES for butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane is CCC(F)(C(F)(F)F)C(F)(F)F.CCCCSC#N.
What is the InChIKey of butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane?
The InChIKey is AMCQYRUAMNDLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F7.C5H9NS/c1-2-3(6,4(7,8)9)5(10,11)12;1-2-3-4-7-5-6/h2H2,1H3;2-4H2,1H3.
What are the key properties of butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane?
butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane has a molecular weight of 313.28 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane is sourced from PubChem (CID 157158697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).