2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole

C18H14S4 — CID 59092820

IUPAC2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole
SMILESCC(=C1Sc2ccccc2S1)C(C)=C1Sc2ccccc2S1
InChIInChI=1S/C18H14S4/c1-11(17-19-13-7-3-4-8-14(13)20-17)12(2)18-21-15-9-5-6-10-16(15)22-18/h3-10H,1-2H3
InChIKeyGJOYEFMBLJBZAC-UHFFFAOYSA-N
MW358.58 g/mol
LogP7.25
Rot. Bonds1

About 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole

2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole (PubChem CID 59092820) has the molecular formula C18H14S4 and a molecular weight of 358.58 g/mol. Its IUPAC name is 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole
PubChem CID59092820
Molecular FormulaC18H14S4
Molecular Weight358.58 g/mol
Exact Mass358.00
IUPAC Name2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole
SMILESCC(=C1Sc2ccccc2S1)C(C)=C1Sc2ccccc2S1
InChIInChI=1S/C18H14S4/c1-11(17-19-13-7-3-4-8-14(13)20-17)12(2)18-21-15-9-5-6-10-16(15)22-18/h3-10H,1-2H3
InChIKeyGJOYEFMBLJBZAC-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.58
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole?
The IUPAC name of 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole (CID 59092820) is 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole is CC(=C1Sc2ccccc2S1)C(C)=C1Sc2ccccc2S1.
What is the InChIKey of 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole?
The InChIKey is GJOYEFMBLJBZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14S4/c1-11(17-19-13-7-3-4-8-14(13)20-17)12(2)18-21-15-9-5-6-10-16(15)22-18/h3-10H,1-2H3.
What are the key properties of 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole?
2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole has a molecular weight of 358.58 g/mol, XLogP of 7.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodithiol-2-ylidene)butan-2-ylidene]-1,3-benzodithiole is sourced from PubChem (CID 59092820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).