2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile

C18H6F3N3OS — CID 143578778

IUPAC2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(C(F)(F)F)ccc2S(=O)c2cc(C#N)ccc21
InChIInChI=1S/C18H6F3N3OS/c19-18(20,21)12-2-4-15-14(6-12)17(11(8-23)9-24)13-3-1-10(7-22)5-16(13)26(15)25/h1-6H
InChIKeyVWOHCRSIUACJIE-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.91
Rot. Bonds

About 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile

2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile (PubChem CID 143578778) has the molecular formula C18H6F3N3OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile
PubChem CID143578778
Molecular FormulaC18H6F3N3OS
Molecular Weight369.33 g/mol
Exact Mass369.02
IUPAC Name2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(C(F)(F)F)ccc2S(=O)c2cc(C#N)ccc21
InChIInChI=1S/C18H6F3N3OS/c19-18(20,21)12-2-4-15-14(6-12)17(11(8-23)9-24)13-3-1-10(7-22)5-16(13)26(15)25/h1-6H
InChIKeyVWOHCRSIUACJIE-UHFFFAOYSA-N
XLogP3.91
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2,7-ditert-butylfluoren-9-ylidene)propanedinitrile
CID 88942701
2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
CID 121371787
6-(trifluoromethyl)phenanthrene-3-carbonitrile
CID 623245
2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
2-[1,6-bis[4-cyano-2-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 155003127
2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 139501730
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
10-oxo-9H-thioxanthene-3-carbonitrile
CID 70623834
2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 76764759
(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 67122703
9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile
CID 142501709

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile?
The IUPAC name of 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile (CID 143578778) is 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(C(F)(F)F)ccc2S(=O)c2cc(C#N)ccc21.
What is the InChIKey of 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile?
The InChIKey is VWOHCRSIUACJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F3N3OS/c19-18(20,21)12-2-4-15-14(6-12)17(11(8-23)9-24)13-3-1-10(7-22)5-16(13)26(15)25/h1-6H.
What are the key properties of 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile?
2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile has a molecular weight of 369.33 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile is sourced from PubChem (CID 143578778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).