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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Related Compounds

CID 10868915
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CID 13120071
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CID 101260754
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CID 58690623
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CID 58705039
CID 58705039
CID 59289941
CID 59289941
CID 141356161
CID 141356161
CID 12328173
CID 12328173
CID 12366101
CID 12366101
CID 13778405
CID 13778405
CID 13778413
CID 13778413
CID 13778415
CID 13778415

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).