2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione

C14H6O2S4 — CID 44623724

IUPAC2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione
SMILESO=C1C=CC(=O)C2=C1SC(=C1Sc3ccccc3S1)S2
InChIInChI=1S/C14H6O2S4/c15-7-5-6-8(16)12-11(7)19-14(20-12)13-17-9-3-1-2-4-10(9)18-13/h1-6H
InChIKeyHTTOBUUNSQBCQC-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.41
Rot. Bonds

About 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione

2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione (PubChem CID 44623724) has the molecular formula C14H6O2S4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione.

Molecular Properties

Compound Name2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione
PubChem CID44623724
Molecular FormulaC14H6O2S4
Molecular Weight334.47 g/mol
Exact Mass333.93
IUPAC Name2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione
SMILESO=C1C=CC(=O)C2=C1SC(=C1Sc3ccccc3S1)S2
InChIInChI=1S/C14H6O2S4/c15-7-5-6-8(16)12-11(7)19-14(20-12)13-17-9-3-1-2-4-10(9)18-13/h1-6H
InChIKeyHTTOBUUNSQBCQC-UHFFFAOYSA-N
XLogP4.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione?
The IUPAC name of 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione (CID 44623724) is 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione.
What is the SMILES notation for 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione?
The canonical SMILES for 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione is O=C1C=CC(=O)C2=C1SC(=C1Sc3ccccc3S1)S2.
What is the InChIKey of 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione?
The InChIKey is HTTOBUUNSQBCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6O2S4/c15-7-5-6-8(16)12-11(7)19-14(20-12)13-17-9-3-1-2-4-10(9)18-13/h1-6H.
What are the key properties of 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione?
2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione has a molecular weight of 334.47 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-4,7-dione is sourced from PubChem (CID 44623724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).