3-fluoro-4-isocyanobenzenethiol

C7H4FNS — CID 140886409

IUPAC3-fluoro-4-isocyanobenzenethiol
SMILES[C-]#[N+]c1ccc(S)cc1F
InChIInChI=1S/C7H4FNS/c1-9-7-3-2-5(10)4-6(7)8/h2-4,10H
InChIKeyRNAUUMLSQUQNEH-UHFFFAOYSA-N
MW153.18 g/mol
LogP2.67
Rot. Bonds

About 3-fluoro-4-isocyanobenzenethiol

3-fluoro-4-isocyanobenzenethiol (PubChem CID 140886409) has the molecular formula C7H4FNS and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-fluoro-4-isocyanobenzenethiol.

Molecular Properties

Compound Name3-fluoro-4-isocyanobenzenethiol
PubChem CID140886409
Molecular FormulaC7H4FNS
Molecular Weight153.18 g/mol
Exact Mass153.00
IUPAC Name3-fluoro-4-isocyanobenzenethiol
SMILES[C-]#[N+]c1ccc(S)cc1F
InChIInChI=1S/C7H4FNS/c1-9-7-3-2-5(10)4-6(7)8/h2-4,10H
InChIKeyRNAUUMLSQUQNEH-UHFFFAOYSA-N
XLogP2.67
TPSA4.36 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-isocyanobenzenethiol?
The IUPAC name of 3-fluoro-4-isocyanobenzenethiol (CID 140886409) is 3-fluoro-4-isocyanobenzenethiol.
What is the SMILES notation for 3-fluoro-4-isocyanobenzenethiol?
The canonical SMILES for 3-fluoro-4-isocyanobenzenethiol is [C-]#[N+]c1ccc(S)cc1F.
What is the InChIKey of 3-fluoro-4-isocyanobenzenethiol?
The InChIKey is RNAUUMLSQUQNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNS/c1-9-7-3-2-5(10)4-6(7)8/h2-4,10H.
What are the key properties of 3-fluoro-4-isocyanobenzenethiol?
3-fluoro-4-isocyanobenzenethiol has a molecular weight of 153.18 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-isocyanobenzenethiol is sourced from PubChem (CID 140886409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).