[1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate

C10H7FN2S2 — CID 23268822

IUPAC[1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate
SMILESN#CSCC(SC#N)c1cccc(F)c1
InChIInChI=1S/C10H7FN2S2/c11-9-3-1-2-8(4-9)10(15-7-13)5-14-6-12/h1-4,10H,5H2
InChIKeyOMCYXWQBBHFKCM-UHFFFAOYSA-N
MW238.31 g/mol
LogP3.30
Rot. Bonds4

About [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate

[1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate (PubChem CID 23268822) has the molecular formula C10H7FN2S2 and a molecular weight of 238.31 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate
PubChem CID23268822
Molecular FormulaC10H7FN2S2
Molecular Weight238.31 g/mol
Exact Mass238.00
IUPAC Name[1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate
SMILESN#CSCC(SC#N)c1cccc(F)c1
InChIInChI=1S/C10H7FN2S2/c11-9-3-1-2-8(4-9)10(15-7-13)5-14-6-12/h1-4,10H,5H2
InChIKeyOMCYXWQBBHFKCM-UHFFFAOYSA-N
XLogP3.30
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate
CID 11425345
[1-(4-bromophenyl)-2-thiocyanatoethyl] thiocyanate
CID 11066478
2-(3-fluorophenyl)-2-hydroxyacetonitrile
CID 18364031
[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate
CID 175190095
2-[[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]amino]acetonitrile
CID 97334665
2-[amino-(3-fluorophenyl)methyl]butanenitrile
CID 116946249
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
CID 81365817
1-aminopropan-2-ol;3-fluorobenzonitrile
CID 174477470
[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86245147
ethane;3-fluorobenzonitrile
CID 143604554
1-(1-bromopropyl)-3-fluorobenzene
CID 70101936

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate?
The IUPAC name of [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate (CID 23268822) is [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate.
What is the SMILES notation for [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate?
The canonical SMILES for [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate is N#CSCC(SC#N)c1cccc(F)c1.
What is the InChIKey of [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate?
The InChIKey is OMCYXWQBBHFKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2S2/c11-9-3-1-2-8(4-9)10(15-7-13)5-14-6-12/h1-4,10H,5H2.
What are the key properties of [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate?
[1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate has a molecular weight of 238.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-2-thiocyanatoethyl] thiocyanate is sourced from PubChem (CID 23268822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).