2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile

C13H7ClFNS — CID 55233121

IUPAC2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Sc1cccc(Cl)c1
InChIInChI=1S/C13H7ClFNS/c14-10-2-1-3-12(7-10)17-13-5-4-11(15)6-9(13)8-16/h1-7H
InChIKeyIBWMHVNXEKCDKR-UHFFFAOYSA-N
MW263.72 g/mol
LogP4.50
Rot. Bonds2

About 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile

2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile (PubChem CID 55233121) has the molecular formula C13H7ClFNS and a molecular weight of 263.72 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile
PubChem CID55233121
Molecular FormulaC13H7ClFNS
Molecular Weight263.72 g/mol
Exact Mass263.00
IUPAC Name2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Sc1cccc(Cl)c1
InChIInChI=1S/C13H7ClFNS/c14-10-2-1-3-12(7-10)17-13-5-4-11(15)6-9(13)8-16/h1-7H
InChIKeyIBWMHVNXEKCDKR-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile (CID 55233121) is 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Sc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile?
The InChIKey is IBWMHVNXEKCDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNS/c14-10-2-1-3-12(7-10)17-13-5-4-11(15)6-9(13)8-16/h1-7H.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile?
2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile has a molecular weight of 263.72 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile is sourced from PubChem (CID 55233121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).