3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile

C14H8Cl2FNOS — CID 115477749

IUPAC3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CS(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H8Cl2FNOS/c15-12-2-1-3-13(16)14(12)20(19)8-10-4-9(7-18)5-11(17)6-10/h1-6H,8H2
InChIKeyZBKGGLKPNUKGJM-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.31
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile

3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile (PubChem CID 115477749) has the molecular formula C14H8Cl2FNOS and a molecular weight of 328.20 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
PubChem CID115477749
Molecular FormulaC14H8Cl2FNOS
Molecular Weight328.20 g/mol
Exact Mass326.97
IUPAC Name3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CS(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H8Cl2FNOS/c15-12-2-1-3-13(16)14(12)20(19)8-10-4-9(7-18)5-11(17)6-10/h1-6H,8H2
InChIKeyZBKGGLKPNUKGJM-UHFFFAOYSA-N
XLogP4.31
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile (CID 115477749) is 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(CS(=O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile?
The InChIKey is ZBKGGLKPNUKGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FNOS/c15-12-2-1-3-13(16)14(12)20(19)8-10-4-9(7-18)5-11(17)6-10/h1-6H,8H2.
What are the key properties of 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile?
3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile has a molecular weight of 328.20 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 115477749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).