2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile

C22H10N2S — CID 142501720

IUPAC2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C22H10N2S/c23-11-13(12-24)20-15-6-1-2-7-16(15)21-18(20)10-9-17-14-5-3-4-8-19(14)25-22(17)21/h1-10H
InChIKeyIATRTXKKWNSYCX-UHFFFAOYSA-N
MW334.40 g/mol
LogP5.88
Rot. Bonds

About 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile

2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile (PubChem CID 142501720) has the molecular formula C22H10N2S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile.

Molecular Properties

Compound Name2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile
PubChem CID142501720
Molecular FormulaC22H10N2S
Molecular Weight334.40 g/mol
Exact Mass334.06
IUPAC Name2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C22H10N2S/c23-11-13(12-24)20-15-6-1-2-7-16(15)21-18(20)10-9-17-14-5-3-4-8-19(14)25-22(17)21/h1-10H
InChIKeyIATRTXKKWNSYCX-UHFFFAOYSA-N
XLogP5.88
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile
CID 171468675
2-[6-(dicyanomethylidene)naphtho[3,2-b][1]benzothiol-11-ylidene]propanedinitrile
CID 10498724
CID 149438986
CID 149438986
3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
CID 146354066
1-(3-phenyldibenzothiophen-4-yl)-3-(2-phenylphenyl)-2-benzofuran
CID 156552681
spiro[fluorene-9,12'-fluoreno[1,2-b][1]benzothiole]
CID 122627254
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile
CID 146355019
[1]benzothiolo[3,2-b][1]benzothiole;2-[4-(dicyanomethylidene)-2,5-difluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 139049803
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzonitrile
CID 139381470
3-chlorodibenzothiophen-4-ol
CID 901536
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068

Frequently Asked Questions

What is the IUPAC name of 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile?
The IUPAC name of 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile (CID 142501720) is 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile.
What is the SMILES notation for 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile?
The canonical SMILES for 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile is N#CC(C#N)=C1c2ccccc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile?
The InChIKey is IATRTXKKWNSYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N2S/c23-11-13(12-24)20-15-6-1-2-7-16(15)21-18(20)10-9-17-14-5-3-4-8-19(14)25-22(17)21/h1-10H.
What are the key properties of 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile?
2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile has a molecular weight of 334.40 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile is sourced from PubChem (CID 142501720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).