3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile

C13H10F3NOS2 — CID 2736047

IUPAC3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NOS2/c1-19-12(20-2)10(7-17)11(18)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3
InChIKeyAWHHDJOLSFGHQP-UHFFFAOYSA-N
MW317.36 g/mol
LogP4.35
Rot. Bonds4

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

3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile (PubChem CID 2736047) has the molecular formula C13H10F3NOS2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
PubChem CID2736047
Molecular FormulaC13H10F3NOS2
Molecular Weight317.36 g/mol
Exact Mass317.02
IUPAC Name3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
SMILESCSC(SC)=C(C#N)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NOS2/c1-19-12(20-2)10(7-17)11(18)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3
InChIKeyAWHHDJOLSFGHQP-UHFFFAOYSA-N
XLogP4.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 54.35
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'}

Analyze 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The IUPAC name of 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile (CID 2736047) is 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile.
What is the SMILES notation for 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The canonical SMILES for 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is CSC(SC)=C(C#N)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The InChIKey is AWHHDJOLSFGHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NOS2/c1-19-12(20-2)10(7-17)11(18)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3.
What are the key properties of 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile?
3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile has a molecular weight of 317.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is sourced from PubChem (CID 2736047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).