1-((18F)fluoromethyl)-2-isothiocyanatobenzene

C8H6FNS — CID 15332122

IUPAC1-((18F)fluoromethyl)-2-isothiocyanatobenzene
SMILES[18F]Cc1ccccc1N=C=S
InChIInChI=1S/C8H6FNS/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2/i9-1
InChIKeyAAMYWLSSLLJPAY-RVRFMXCPSA-N
MW166.21 g/mol
LogP2.89
Rot. Bonds2

About 1-((18F)fluoromethyl)-2-isothiocyanatobenzene

1-((18F)fluoromethyl)-2-isothiocyanatobenzene (PubChem CID 15332122) has the molecular formula C8H6FNS and a molecular weight of 166.21 g/mol. Its IUPAC name is 1-((18F)fluoromethyl)-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1-((18F)fluoromethyl)-2-isothiocyanatobenzene
PubChem CID15332122
Molecular FormulaC8H6FNS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name1-((18F)fluoromethyl)-2-isothiocyanatobenzene
SMILES[18F]Cc1ccccc1N=C=S
InChIInChI=1S/C8H6FNS/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2/i9-1
InChIKeyAAMYWLSSLLJPAY-RVRFMXCPSA-N
XLogP2.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-((18F)fluoromethyl)-2-isothiocyanatobenzene?
The IUPAC name of 1-((18F)fluoromethyl)-2-isothiocyanatobenzene (CID 15332122) is 1-((18F)fluoromethyl)-2-isothiocyanatobenzene.
What is the SMILES notation for 1-((18F)fluoromethyl)-2-isothiocyanatobenzene?
The canonical SMILES for 1-((18F)fluoromethyl)-2-isothiocyanatobenzene is [18F]Cc1ccccc1N=C=S.
What is the InChIKey of 1-((18F)fluoromethyl)-2-isothiocyanatobenzene?
The InChIKey is AAMYWLSSLLJPAY-RVRFMXCPSA-N. The full InChI is InChI=1S/C8H6FNS/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2/i9-1.
What are the key properties of 1-((18F)fluoromethyl)-2-isothiocyanatobenzene?
1-((18F)fluoromethyl)-2-isothiocyanatobenzene has a molecular weight of 166.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-((18F)fluoromethyl)-2-isothiocyanatobenzene is sourced from PubChem (CID 15332122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).