2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole

C18H12S4 — CID 13120078

IUPAC2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole
SMILESC(/C=C/C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1
InChIInChI=1S/C18H12S4/c1-2-8-14-13(7-1)19-17(20-14)11-5-6-12-18-21-15-9-3-4-10-16(15)22-18/h1-12H/b6-5+
InChIKeyGUQNHUKDUPDSHR-AATRIKPKSA-N
MW356.56 g/mol
LogP7.02
Rot. Bonds2

About 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole

2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole (PubChem CID 13120078) has the molecular formula C18H12S4 and a molecular weight of 356.56 g/mol. Its IUPAC name is 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole
PubChem CID13120078
Molecular FormulaC18H12S4
Molecular Weight356.56 g/mol
Exact Mass355.98
IUPAC Name2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole
SMILESC(/C=C/C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1
InChIInChI=1S/C18H12S4/c1-2-8-14-13(7-1)19-17(20-14)11-5-6-12-18-21-15-9-3-4-10-16(15)22-18/h1-12H/b6-5+
InChIKeyGUQNHUKDUPDSHR-AATRIKPKSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.56
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole?
The IUPAC name of 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole (CID 13120078) is 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole is C(/C=C/C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1.
What is the InChIKey of 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole?
The InChIKey is GUQNHUKDUPDSHR-AATRIKPKSA-N. The full InChI is InChI=1S/C18H12S4/c1-2-8-14-13(7-1)19-17(20-14)11-5-6-12-18-21-15-9-3-4-10-16(15)22-18/h1-12H/b6-5+.
What are the key properties of 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole?
2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole has a molecular weight of 356.56 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enylidene]-1,3-benzodithiole is sourced from PubChem (CID 13120078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).