2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile

C15H12F3NOS2 — CID 2821068

IUPAC2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(C(=O)c1cccc(C(F)(F)F)c1)=C1SCCCCS1
InChIInChI=1S/C15H12F3NOS2/c16-15(17,18)11-5-3-4-10(8-11)13(20)12(9-19)14-21-6-1-2-7-22-14/h3-5,8H,1-2,6-7H2
InChIKeyNKKOWYBSDLRCOZ-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.88
Rot. Bonds2

About 2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile

2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 2821068) has the molecular formula C15H12F3NOS2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
PubChem CID2821068
Molecular FormulaC15H12F3NOS2
Molecular Weight343.40 g/mol
Exact Mass343.03
IUPAC Name2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(C(=O)c1cccc(C(F)(F)F)c1)=C1SCCCCS1
InChIInChI=1S/C15H12F3NOS2/c16-15(17,18)11-5-3-4-10(8-11)13(20)12(9-19)14-21-6-1-2-7-22-14/h3-5,8H,1-2,6-7H2
InChIKeyNKKOWYBSDLRCOZ-UHFFFAOYSA-N
XLogP4.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.88
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-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile (CID 2821068) is 2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile is N#CC(C(=O)c1cccc(C(F)(F)F)c1)=C1SCCCCS1.
What is the InChIKey of 2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is NKKOWYBSDLRCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS2/c16-15(17,18)11-5-3-4-10(8-11)13(20)12(9-19)14-21-6-1-2-7-22-14/h3-5,8H,1-2,6-7H2.
What are the key properties of 2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 343.40 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 2821068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).