2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile

C16H8Cl2N2S — CID 155564552

IUPAC2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H8Cl2N2S/c17-15-5-4-14(8-16(15)18)21-13-3-1-2-11(7-13)6-12(9-19)10-20/h1-8H
InChIKeyIJZHAGXLNHHMRH-UHFFFAOYSA-N
MW331.23 g/mol
LogP5.58
Rot. Bonds3

About 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile

2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile (PubChem CID 155564552) has the molecular formula C16H8Cl2N2S and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile
PubChem CID155564552
Molecular FormulaC16H8Cl2N2S
Molecular Weight331.23 g/mol
Exact Mass329.98
IUPAC Name2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H8Cl2N2S/c17-15-5-4-14(8-16(15)18)21-13-3-1-2-11(7-13)6-12(9-19)10-20/h1-8H
InChIKeyIJZHAGXLNHHMRH-UHFFFAOYSA-N
XLogP5.58
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.23
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate
CID 22899706
2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile
CID 155530460
2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590955
2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
CID 3963824
2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile
CID 3447888
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 50871381
(E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 101407941
(E)-2-cyano-3-[3-(3,4-dichlorophenoxy)phenyl]prop-2-enamide
CID 155552183
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile (CID 155564552) is 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccc(Sc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile?
The InChIKey is IJZHAGXLNHHMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2S/c17-15-5-4-14(8-16(15)18)21-13-3-1-2-11(7-13)6-12(9-19)10-20/h1-8H.
What are the key properties of 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile?
2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile has a molecular weight of 331.23 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 155564552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).