2-chloro-5-fluoro-4-sulfanylbenzonitrile

C7H3ClFNS — CID 122443341

IUPAC2-chloro-5-fluoro-4-sulfanylbenzonitrile
SMILESN#Cc1cc(F)c(S)cc1Cl
InChIInChI=1S/C7H3ClFNS/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2,11H
InChIKeyDKTMWGKUVQCIGO-UHFFFAOYSA-N
MW187.63 g/mol
LogP2.64
Rot. Bonds

About 2-chloro-5-fluoro-4-sulfanylbenzonitrile

2-chloro-5-fluoro-4-sulfanylbenzonitrile (PubChem CID 122443341) has the molecular formula C7H3ClFNS and a molecular weight of 187.63 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-sulfanylbenzonitrile
PubChem CID122443341
Molecular FormulaC7H3ClFNS
Molecular Weight187.63 g/mol
Exact Mass186.97
IUPAC Name2-chloro-5-fluoro-4-sulfanylbenzonitrile
SMILESN#Cc1cc(F)c(S)cc1Cl
InChIInChI=1S/C7H3ClFNS/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2,11H
InChIKeyDKTMWGKUVQCIGO-UHFFFAOYSA-N
XLogP2.64
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 52.64
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 2-chloro-5-fluoro-4-sulfanylbenzonitrile?
The IUPAC name of 2-chloro-5-fluoro-4-sulfanylbenzonitrile (CID 122443341) is 2-chloro-5-fluoro-4-sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-5-fluoro-4-sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-5-fluoro-4-sulfanylbenzonitrile is N#Cc1cc(F)c(S)cc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-4-sulfanylbenzonitrile?
The InChIKey is DKTMWGKUVQCIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNS/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2,11H.
What are the key properties of 2-chloro-5-fluoro-4-sulfanylbenzonitrile?
2-chloro-5-fluoro-4-sulfanylbenzonitrile has a molecular weight of 187.63 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-sulfanylbenzonitrile is sourced from PubChem (CID 122443341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).