2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine

C16H12O2S8 — CID 10672794

IUPAC2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine
SMILESCOc1ccc(OC)c2c1SC1=C(SC(=C3SC4=C(SCCS4)S3)S1)S2
InChIInChI=1S/C16H12O2S8/c1-17-7-3-4-8(18-2)10-9(7)21-13-14(22-10)26-16(25-13)15-23-11-12(24-15)20-6-5-19-11/h3-4H,5-6H2,1-2H3
InChIKeyRVCHRNPSYVTRTJ-UHFFFAOYSA-N
MW492.81 g/mol
LogP7.72
Rot. Bonds2

About 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine

2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine (PubChem CID 10672794) has the molecular formula C16H12O2S8 and a molecular weight of 492.81 g/mol. Its IUPAC name is 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine.

Molecular Properties

Compound Name2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine
PubChem CID10672794
Molecular FormulaC16H12O2S8
Molecular Weight492.81 g/mol
Exact Mass491.86
IUPAC Name2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine
SMILESCOc1ccc(OC)c2c1SC1=C(SC(=C3SC4=C(SCCS4)S3)S1)S2
InChIInChI=1S/C16H12O2S8/c1-17-7-3-4-8(18-2)10-9(7)21-13-14(22-10)26-16(25-13)15-23-11-12(24-15)20-6-5-19-11/h3-4H,5-6H2,1-2H3
InChIKeyRVCHRNPSYVTRTJ-UHFFFAOYSA-N
XLogP7.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine with MolForge

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Related Compounds

2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
CID 633432
4,7-dimethoxy-1,2,3-benzotrithiole
CID 14939760
4,7-dimethoxy-2,2-dimethyl-1,3,2-benzodithiastannole
CID 15186090
(5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
CID 101363778
8-methoxy-3,4-dihydro-2H-thiochromen-5-ol
CID 154301881
bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene
CID 139040001
2,3-diiodo-1,4-dimethoxybenzene
CID 11653980
2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 172854405
7-hydroxy-6-methoxy-3H-1-benzothiophen-2-one
CID 56694001
(4aZ,8aZ,12aZ,16aZ)-1,4,5,8,9,12,13,16-octamethoxytetraphenylene
CID 53328080
1,4,5,8-tetramethoxynaphthalene
CID 10220551
7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine
CID 10857834

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine?
The IUPAC name of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine (CID 10672794) is 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine.
What is the SMILES notation for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine?
The canonical SMILES for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine is COc1ccc(OC)c2c1SC1=C(SC(=C3SC4=C(SCCS4)S3)S1)S2.
What is the InChIKey of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine?
The InChIKey is RVCHRNPSYVTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S8/c1-17-7-3-4-8(18-2)10-9(7)21-13-14(22-10)26-16(25-13)15-23-11-12(24-15)20-6-5-19-11/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine?
2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine has a molecular weight of 492.81 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,8-dimethoxy-[1,3]dithiolo[4,5-b][1,4]benzodithiine is sourced from PubChem (CID 10672794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).