2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile

C12H11NOS2 — CID 2819082

IUPAC2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C12H11NOS2/c1-15-12(16-2)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyWPJMZDZXZRCHOP-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.33
Rot. Bonds4

About 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile

2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile (PubChem CID 2819082) has the molecular formula C12H11NOS2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile
PubChem CID2819082
Molecular FormulaC12H11NOS2
Molecular Weight249.36 g/mol
Exact Mass249.03
IUPAC Name2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C12H11NOS2/c1-15-12(16-2)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyWPJMZDZXZRCHOP-UHFFFAOYSA-N
XLogP3.33
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.33
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-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile (CID 2819082) is 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile is CSC(SC)=C(C#N)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The InChIKey is WPJMZDZXZRCHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS2/c1-15-12(16-2)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile?
2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile has a molecular weight of 249.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile is sourced from PubChem (CID 2819082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).