3-(4-fluorophenyl)butyl thiocyanate

C11H12FNS — CID 112718460

IUPAC3-(4-fluorophenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1ccc(F)cc1
InChIInChI=1S/C11H12FNS/c1-9(6-7-14-8-13)10-2-4-11(12)5-3-10/h2-5,9H,6-7H2,1H3
InChIKeyOLGUYHDXUSEUAT-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.53
Rot. Bonds4

About 3-(4-fluorophenyl)butyl thiocyanate

3-(4-fluorophenyl)butyl thiocyanate (PubChem CID 112718460) has the molecular formula C11H12FNS and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-(4-fluorophenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(4-fluorophenyl)butyl thiocyanate
PubChem CID112718460
Molecular FormulaC11H12FNS
Molecular Weight209.29 g/mol
Exact Mass209.07
IUPAC Name3-(4-fluorophenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1ccc(F)cc1
InChIInChI=1S/C11H12FNS/c1-9(6-7-14-8-13)10-2-4-11(12)5-3-10/h2-5,9H,6-7H2,1H3
InChIKeyOLGUYHDXUSEUAT-UHFFFAOYSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.53
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-nitrophenyl)butyl thiocyanate
CID 112717782
3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
CID 112717744
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
1-butan-2-yl-4-fluorobenzene
CID 11829648
1-fluoro-4-pent-4-yn-2-ylbenzene
CID 83930939
tris[2-(4-fluorophenyl)propyl]alumane;hydrate
CID 141059383
(2R)-2-(4-fluorophenyl)propan-1-ol
CID 12969934
(2R)-2-(4-fluorophenyl)propan-1-amine;hydrochloride
CID 170910887
1-(4-bromopentan-2-yl)-4-fluorobenzene
CID 64721249
1-(4,4-dimethylpentan-2-yl)-4-fluorobenzene
CID 157107563
1-fluoro-4-[(2S)-1-methoxypropan-2-yl]benzene
CID 118373947
1-fluoro-4-[(2S)-4-methylhexan-2-yl]benzene
CID 118425163

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)butyl thiocyanate?
The IUPAC name of 3-(4-fluorophenyl)butyl thiocyanate (CID 112718460) is 3-(4-fluorophenyl)butyl thiocyanate.
What is the SMILES notation for 3-(4-fluorophenyl)butyl thiocyanate?
The canonical SMILES for 3-(4-fluorophenyl)butyl thiocyanate is CC(CCSC#N)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)butyl thiocyanate?
The InChIKey is OLGUYHDXUSEUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNS/c1-9(6-7-14-8-13)10-2-4-11(12)5-3-10/h2-5,9H,6-7H2,1H3.
What are the key properties of 3-(4-fluorophenyl)butyl thiocyanate?
3-(4-fluorophenyl)butyl thiocyanate has a molecular weight of 209.29 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)butyl thiocyanate is sourced from PubChem (CID 112718460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).