3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile

C15H11Cl2NOS — CID 115477752

IUPAC3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile
SMILESN#CC(CS(=O)c1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C15H11Cl2NOS/c16-13-7-4-8-14(17)15(13)20(19)10-12(9-18)11-5-2-1-3-6-11/h1-8,12H,10H2
InChIKeyODVMVGSLAPOJHX-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.41
Rot. Bonds4

About 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile

3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile (PubChem CID 115477752) has the molecular formula C15H11Cl2NOS and a molecular weight of 324.23 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile
PubChem CID115477752
Molecular FormulaC15H11Cl2NOS
Molecular Weight324.23 g/mol
Exact Mass322.99
IUPAC Name3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile
SMILESN#CC(CS(=O)c1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C15H11Cl2NOS/c16-13-7-4-8-14(17)15(13)20(19)10-12(9-18)11-5-2-1-3-6-11/h1-8,12H,10H2
InChIKeyODVMVGSLAPOJHX-UHFFFAOYSA-N
XLogP4.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)sulfinyl-2-phenylpropanenitrile
CID 64690038
3-(2,6-dichlorophenyl)sulfonyl-2-phenylpropanenitrile
CID 64692028
3-(2-chlorophenyl)-2-phenylpropanenitrile
CID 82084814
1-(2,6-dichlorophenyl)sulfinyl-3-methylbutan-2-amine
CID 115477642
2-phenylpent-4-ynenitrile
CID 121216433
3-(3-chloro-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537008
3-hydroxy-2-phenylpropanenitrile
CID 11008065
ethane;2-phenylbutanenitrile
CID 91343198
2-[(2,6-dichlorophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine
CID 103372597
(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile
CID 980020
3-(3-chlorophenyl)sulfanyl-2-phenylpropanenitrile
CID 64537162
4-bromo-2-phenylbutanenitrile
CID 21424265

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile?
The IUPAC name of 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile (CID 115477752) is 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile?
The canonical SMILES for 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile is N#CC(CS(=O)c1c(Cl)cccc1Cl)c1ccccc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile?
The InChIKey is ODVMVGSLAPOJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NOS/c16-13-7-4-8-14(17)15(13)20(19)10-12(9-18)11-5-2-1-3-6-11/h1-8,12H,10H2.
What are the key properties of 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile?
3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile has a molecular weight of 324.23 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)sulfinyl-2-phenylpropanenitrile is sourced from PubChem (CID 115477752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).