(4-fluoro-4-methylpentyl) thiocyanate

C7H12FNS — CID 87159393

IUPAC(4-fluoro-4-methylpentyl) thiocyanate
SMILESCC(C)(F)CCCSC#N
InChIInChI=1S/C7H12FNS/c1-7(2,8)4-3-5-10-6-9/h3-5H2,1-2H3
InChIKeyYDTKMSFEGGZJBE-UHFFFAOYSA-N
MW161.24 g/mol
LogP2.73
Rot. Bonds4

About (4-fluoro-4-methylpentyl) thiocyanate

(4-fluoro-4-methylpentyl) thiocyanate (PubChem CID 87159393) has the molecular formula C7H12FNS and a molecular weight of 161.24 g/mol. Its IUPAC name is (4-fluoro-4-methylpentyl) thiocyanate.

Molecular Properties

Compound Name(4-fluoro-4-methylpentyl) thiocyanate
PubChem CID87159393
Molecular FormulaC7H12FNS
Molecular Weight161.24 g/mol
Exact Mass161.07
IUPAC Name(4-fluoro-4-methylpentyl) thiocyanate
SMILESCC(C)(F)CCCSC#N
InChIInChI=1S/C7H12FNS/c1-7(2,8)4-3-5-10-6-9/h3-5H2,1-2H3
InChIKeyYDTKMSFEGGZJBE-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 52.73
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 (4-fluoro-4-methylpentyl) thiocyanate?
The IUPAC name of (4-fluoro-4-methylpentyl) thiocyanate (CID 87159393) is (4-fluoro-4-methylpentyl) thiocyanate.
What is the SMILES notation for (4-fluoro-4-methylpentyl) thiocyanate?
The canonical SMILES for (4-fluoro-4-methylpentyl) thiocyanate is CC(C)(F)CCCSC#N.
What is the InChIKey of (4-fluoro-4-methylpentyl) thiocyanate?
The InChIKey is YDTKMSFEGGZJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNS/c1-7(2,8)4-3-5-10-6-9/h3-5H2,1-2H3.
What are the key properties of (4-fluoro-4-methylpentyl) thiocyanate?
(4-fluoro-4-methylpentyl) thiocyanate has a molecular weight of 161.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-4-methylpentyl) thiocyanate is sourced from PubChem (CID 87159393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).