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

C24H14S6 — CID 101160238

IUPAC2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole
SMILESC(=C1Sc2ccccc2S1)C(C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1
InChIInChI=1S/C24H14S6/c1-2-8-17-16(7-1)25-22(26-17)13-15(24-29-20-11-5-6-12-21(20)30-24)14-23-27-18-9-3-4-10-19(18)28-23/h1-14H
InChIKeyDGDRXCFVQQSYFM-UHFFFAOYSA-N
MW494.78 g/mol
LogP9.57
Rot. Bonds2

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

2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole (PubChem CID 101160238) has the molecular formula C24H14S6 and a molecular weight of 494.78 g/mol. Its IUPAC name is 2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole
PubChem CID101160238
Molecular FormulaC24H14S6
Molecular Weight494.78 g/mol
Exact Mass493.94
IUPAC Name2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole
SMILESC(=C1Sc2ccccc2S1)C(C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1
InChIInChI=1S/C24H14S6/c1-2-8-17-16(7-1)25-22(26-17)13-15(24-29-20-11-5-6-12-21(20)30-24)14-23-27-18-9-3-4-10-19(18)28-23/h1-14H
InChIKeyDGDRXCFVQQSYFM-UHFFFAOYSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.78
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole?
The IUPAC name of 2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole (CID 101160238) is 2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole is C(=C1Sc2ccccc2S1)C(C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1.
What is the InChIKey of 2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole?
The InChIKey is DGDRXCFVQQSYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14S6/c1-2-8-17-16(7-1)25-22(26-17)13-15(24-29-20-11-5-6-12-21(20)30-24)14-23-27-18-9-3-4-10-19(18)28-23/h1-14H.
What are the key properties of 2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole?
2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole has a molecular weight of 494.78 g/mol, XLogP of 9.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-ylidene]-1,3-benzodithiole is sourced from PubChem (CID 101160238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).