4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile

C15H11ClFNS — CID 134058069

IUPAC4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C15H11ClFNS/c16-15-7-14(17)6-5-13(15)10-19-9-12-3-1-11(8-18)2-4-12/h1-7H,9-10H2
InChIKeyHLUQSNMTPBDOFB-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.78
Rot. Bonds4

About 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile

4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile (PubChem CID 134058069) has the molecular formula C15H11ClFNS and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile
PubChem CID134058069
Molecular FormulaC15H11ClFNS
Molecular Weight291.78 g/mol
Exact Mass291.03
IUPAC Name4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C15H11ClFNS/c16-15-7-14(17)6-5-13(15)10-19-9-12-3-1-11(8-18)2-4-12/h1-7H,9-10H2
InChIKeyHLUQSNMTPBDOFB-UHFFFAOYSA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile (CID 134058069) is 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile is N#Cc1ccc(CSCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile?
The InChIKey is HLUQSNMTPBDOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNS/c16-15-7-14(17)6-5-13(15)10-19-9-12-3-1-11(8-18)2-4-12/h1-7H,9-10H2.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile?
4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile has a molecular weight of 291.78 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 134058069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).