3-fluoro-2-sulfanylbenzonitrile

C7H4FNS — CID 23160292

IUPAC3-fluoro-2-sulfanylbenzonitrile
SMILESN#Cc1cccc(F)c1S
InChIInChI=1S/C7H4FNS/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H
InChIKeyKYDRZZWENKNVLB-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.99
Rot. Bonds

About 3-fluoro-2-sulfanylbenzonitrile

3-fluoro-2-sulfanylbenzonitrile (PubChem CID 23160292) has the molecular formula C7H4FNS and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-fluoro-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-2-sulfanylbenzonitrile
PubChem CID23160292
Molecular FormulaC7H4FNS
Molecular Weight153.18 g/mol
Exact Mass153.00
IUPAC Name3-fluoro-2-sulfanylbenzonitrile
SMILESN#Cc1cccc(F)c1S
InChIInChI=1S/C7H4FNS/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H
InChIKeyKYDRZZWENKNVLB-UHFFFAOYSA-N
XLogP1.99
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-sulfanylbenzonitrile?
The IUPAC name of 3-fluoro-2-sulfanylbenzonitrile (CID 23160292) is 3-fluoro-2-sulfanylbenzonitrile.
What is the SMILES notation for 3-fluoro-2-sulfanylbenzonitrile?
The canonical SMILES for 3-fluoro-2-sulfanylbenzonitrile is N#Cc1cccc(F)c1S.
What is the InChIKey of 3-fluoro-2-sulfanylbenzonitrile?
The InChIKey is KYDRZZWENKNVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNS/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H.
What are the key properties of 3-fluoro-2-sulfanylbenzonitrile?
3-fluoro-2-sulfanylbenzonitrile has a molecular weight of 153.18 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-sulfanylbenzonitrile is sourced from PubChem (CID 23160292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).