2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile

C12H9Cl2NOS2 — CID 22365127

IUPAC2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2NOS2/c1-17-12(18-2)9(6-15)11(16)8-4-3-7(13)5-10(8)14/h3-5H,1-2H3
InChIKeyCSFJOTBHGRNHMI-UHFFFAOYSA-N
MW318.25 g/mol
LogP4.64
Rot. Bonds4

About 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile

2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile (PubChem CID 22365127) has the molecular formula C12H9Cl2NOS2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
PubChem CID22365127
Molecular FormulaC12H9Cl2NOS2
Molecular Weight318.25 g/mol
Exact Mass316.95
IUPAC Name2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2NOS2/c1-17-12(18-2)9(6-15)11(16)8-4-3-7(13)5-10(8)14/h3-5H,1-2H3
InChIKeyCSFJOTBHGRNHMI-UHFFFAOYSA-N
XLogP4.64
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The IUPAC name of 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile (CID 22365127) is 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The canonical SMILES for 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile is CSC(SC)=C(C#N)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The InChIKey is CSFJOTBHGRNHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NOS2/c1-17-12(18-2)9(6-15)11(16)8-4-3-7(13)5-10(8)14/h3-5H,1-2H3.
What are the key properties of 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile has a molecular weight of 318.25 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile is sourced from PubChem (CID 22365127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).