1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate

C9H7F10NS — CID 87670284

IUPAC1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate
SMILESN#CSC(F)CC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F10NS/c10-5(21-4-20)3-8(15,16)6(11,12)1-2-7(13,14)9(17,18)19/h5H,1-3H2
InChIKeyOWWIXZNTTATLBH-UHFFFAOYSA-N
MW351.21 g/mol
LogP5.13
Rot. Bonds7

About 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate

1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate (PubChem CID 87670284) has the molecular formula C9H7F10NS and a molecular weight of 351.21 g/mol. Its IUPAC name is 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate.

Molecular Properties

Compound Name1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate
PubChem CID87670284
Molecular FormulaC9H7F10NS
Molecular Weight351.21 g/mol
Exact Mass351.01
IUPAC Name1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate
SMILESN#CSC(F)CC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F10NS/c10-5(21-4-20)3-8(15,16)6(11,12)1-2-7(13,14)9(17,18)19/h5H,1-3H2
InChIKeyOWWIXZNTTATLBH-UHFFFAOYSA-N
XLogP5.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.21
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate?
The IUPAC name of 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate (CID 87670284) is 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate.
What is the SMILES notation for 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate?
The canonical SMILES for 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate is N#CSC(F)CC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate?
The InChIKey is OWWIXZNTTATLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F10NS/c10-5(21-4-20)3-8(15,16)6(11,12)1-2-7(13,14)9(17,18)19/h5H,1-3H2.
What are the key properties of 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate?
1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate has a molecular weight of 351.21 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,4,7,7,8,8,8-decafluorooctyl thiocyanate is sourced from PubChem (CID 87670284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).