2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione

C18H6F6O2S2 — CID 58659846

IUPAC2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione
SMILESO=C1C(=C2Sc3cc(C(F)(F)F)c(C(F)(F)F)cc3S2)C(=O)c2ccccc21
InChIInChI=1S/C18H6F6O2S2/c19-17(20,21)9-5-11-12(6-10(9)18(22,23)24)28-16(27-11)13-14(25)7-3-1-2-4-8(7)15(13)26/h1-6H
InChIKeyFGVAZERWBISGMZ-UHFFFAOYSA-N
MW432.37 g/mol
LogP6.21
Rot. Bonds

About 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione

2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione (PubChem CID 58659846) has the molecular formula C18H6F6O2S2 and a molecular weight of 432.37 g/mol. Its IUPAC name is 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione
PubChem CID58659846
Molecular FormulaC18H6F6O2S2
Molecular Weight432.37 g/mol
Exact Mass431.97
IUPAC Name2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione
SMILESO=C1C(=C2Sc3cc(C(F)(F)F)c(C(F)(F)F)cc3S2)C(=O)c2ccccc21
InChIInChI=1S/C18H6F6O2S2/c19-17(20,21)9-5-11-12(6-10(9)18(22,23)24)28-16(27-11)13-14(25)7-3-1-2-4-8(7)15(13)26/h1-6H
InChIKeyFGVAZERWBISGMZ-UHFFFAOYSA-N
XLogP6.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]indene-1,3-dione
CID 2332991
2-(1,3-dithiolan-2-ylidene)indene-1,3-dione
CID 821563
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid
CID 175120029
diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58659859
2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
CID 102260692
3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione
CID 58301297
anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid
CID 175116393
5-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133092027
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
CID 66807709
CID 66807709

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione?
The IUPAC name of 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione (CID 58659846) is 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione is O=C1C(=C2Sc3cc(C(F)(F)F)c(C(F)(F)F)cc3S2)C(=O)c2ccccc21.
What is the InChIKey of 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione?
The InChIKey is FGVAZERWBISGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6O2S2/c19-17(20,21)9-5-11-12(6-10(9)18(22,23)24)28-16(27-11)13-14(25)7-3-1-2-4-8(7)15(13)26/h1-6H.
What are the key properties of 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione?
2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione has a molecular weight of 432.37 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione is sourced from PubChem (CID 58659846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).