[1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile

C26H10F2N4S2 — CID 139049803

IUPAC[1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(F)c(=C(C#N)C#N)cc1F.c1ccc2c(c1)sc1c3ccccc3sc21
InChIInChI=1S/C14H8S2.C12H2F2N4/c1-3-7-11-9(5-1)13-14(15-11)10-6-2-4-8-12(10)16-13;13-11-1-9(7(3-15)4-16)12(14)2-10(11)8(5-17)6-18/h1-8H;1-2H
InChIKeyMNADTIZNAKLIMI-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.63
Rot. Bonds

About [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile

[1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 139049803) has the molecular formula C26H10F2N4S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name[1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID139049803
Molecular FormulaC26H10F2N4S2
Molecular Weight480.52 g/mol
Exact Mass480.03
IUPAC Name[1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(F)c(=C(C#N)C#N)cc1F.c1ccc2c(c1)sc1c3ccccc3sc21
InChIInChI=1S/C14H8S2.C12H2F2N4/c1-3-7-11-9(5-1)13-14(15-11)10-6-2-4-8-12(10)16-13;13-11-1-9(7(3-15)4-16)12(14)2-10(11)8(5-17)6-18/h1-8H;1-2H
InChIKeyMNADTIZNAKLIMI-UHFFFAOYSA-N
XLogP5.63
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(dicyanomethylidene)naphtho[3,2-b][1]benzothiol-11-ylidene]propanedinitrile
CID 10498724
2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile
CID 142501720
2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 170275141
4-fluorothioxanthen-9-one
CID 54319807
4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615
2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile
CID 145009901
9-oxothioxanthene-4-carbonitrile
CID 10657513
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 68517786
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
2,3-difluoro-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 122365365
(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 135607865

Frequently Asked Questions

What is the IUPAC name of [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 139049803) is [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=c1cc(F)c(=C(C#N)C#N)cc1F.c1ccc2c(c1)sc1c3ccccc3sc21.
What is the InChIKey of [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is MNADTIZNAKLIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8S2.C12H2F2N4/c1-3-7-11-9(5-1)13-14(15-11)10-6-2-4-8-12(10)16-13;13-11-1-9(7(3-15)4-16)12(14)2-10(11)8(5-17)6-18/h1-8H;1-2H.
What are the key properties of [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
[1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 480.52 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 139049803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).