2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole

C17H12S3 — CID 102390653

IUPAC2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole
SMILESC1=CC(C(=C2Sc3ccccc3S2)c2cccs2)C=C1
InChIInChI=1S/C17H12S3/c1-2-7-12(6-1)16(15-10-5-11-18-15)17-19-13-8-3-4-9-14(13)20-17/h1-12H
InChIKeyVIUFFQKQGZDEAA-UHFFFAOYSA-N
MW312.48 g/mol
LogP6.06
Rot. Bonds2

About 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole

2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole (PubChem CID 102390653) has the molecular formula C17H12S3 and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole
PubChem CID102390653
Molecular FormulaC17H12S3
Molecular Weight312.48 g/mol
Exact Mass312.01
IUPAC Name2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole
SMILESC1=CC(C(=C2Sc3ccccc3S2)c2cccs2)C=C1
InChIInChI=1S/C17H12S3/c1-2-7-12(6-1)16(15-10-5-11-18-15)17-19-13-8-3-4-9-14(13)20-17/h1-12H
InChIKeyVIUFFQKQGZDEAA-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole
CID 132511239
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
2-(1-thiophen-2-ylprop-1-enyl)thiophene
CID 154192160
2-[(E)-1,2-diphenyl-2-thiophen-2-ylethenyl]thiophene
CID 10688838
2-[cyclopenta-2,4-dien-1-ylidene(thiophen-2-yl)methyl]thiophene
CID 11139311
ethene;2-(1-thiophen-2-ylethenyl)thiophene
CID 174797517
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
CID 11204853
CID 11204853
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
N-(dithiophen-2-ylmethylidene)hydroxylamine
CID 2775140
(NE)-N-[2-(hydroxyamino)-1-thiophen-2-ylethylidene]hydroxylamine
CID 6340976

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole?
The IUPAC name of 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole (CID 102390653) is 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole is C1=CC(C(=C2Sc3ccccc3S2)c2cccs2)C=C1.
What is the InChIKey of 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole?
The InChIKey is VIUFFQKQGZDEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12S3/c1-2-7-12(6-1)16(15-10-5-11-18-15)17-19-13-8-3-4-9-14(13)20-17/h1-12H.
What are the key properties of 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole?
2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole has a molecular weight of 312.48 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopenta-2,4-dien-1-yl(thiophen-2-yl)methylidene]-1,3-benzodithiole is sourced from PubChem (CID 102390653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).