2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole

C15H12S8 — CID 177420319

IUPAC2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole
SMILESC1=CSC(=C2SC3=C(S2)SC(=C2SC4=C(CCCCC4)S2)S3)S1
InChIInChI=1S/C15H12S8/c1-2-4-8-9(5-3-1)19-12(18-8)13-22-14-15(23-13)21-11(20-14)10-16-6-7-17-10/h6-7H,1-5H2
InChIKeyYTBYAIYZVHNUBD-UHFFFAOYSA-N
MW448.80 g/mol
LogP8.93
Rot. Bonds

About 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole

2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole (PubChem CID 177420319) has the molecular formula C15H12S8 and a molecular weight of 448.80 g/mol. Its IUPAC name is 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole.

Molecular Properties

Compound Name2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole
PubChem CID177420319
Molecular FormulaC15H12S8
Molecular Weight448.80 g/mol
Exact Mass447.87
IUPAC Name2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole
SMILESC1=CSC(=C2SC3=C(S2)SC(=C2SC4=C(CCCCC4)S2)S3)S1
InChIInChI=1S/C15H12S8/c1-2-4-8-9(5-3-1)19-12(18-8)13-22-14-15(23-13)21-11(20-14)10-16-6-7-17-10/h6-7H,1-5H2
InChIKeyYTBYAIYZVHNUBD-UHFFFAOYSA-N
XLogP8.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole with MolForge

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Related Compounds

2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine
CID 177493509
4-N,4-N,5-N,5-N-tetramethyl-2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-diamine
CID 101108238
2,5-di(cyclopentylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 102520768
2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine
CID 15455710
2-(1,3-dithiol-2-ylidene)-5-[2-[10-(1,3-dithiol-2-ylidene)anthracen-9-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 177394806
2-(1,3-dithiol-2-ylidene)-1,3-benzodithiole
CID 11021453
2-([1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6-difluoro-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepine
CID 101150687
2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-thiol
CID 10061083
2-(1,3-benzodiselenol-2-ylidene)-1,3-benzodiselenole;2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole;[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol;2-(5,6-dihydro-4H-cyclopenta[d][1,3]dithiol-2-ylidene)-5,6-dihydro-4H-cyclopenta[d][1,3]dithiole;2-(5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]diselenolo[4,5-b][1,4]dithiine;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;[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol;2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-dimethyl-1,3-dithiole;2-(1,3-diselenol-2-ylidene)-1,3-diselenole;2-(1,3-dithiol-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-4,5,6,7-tetrahydro-1,3-benzodithiole
CID 158705445
2,4,10,12,14,16,22,24-octathiatetracyclo[11.11.0.03,23.011,15]tetracosa-1(13),3(23),11(15)-triene
CID 10624148
2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole
CID 10644460
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole?
The IUPAC name of 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole (CID 177420319) is 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole.
What is the SMILES notation for 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole?
The canonical SMILES for 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole is C1=CSC(=C2SC3=C(S2)SC(=C2SC4=C(CCCCC4)S2)S3)S1.
What is the InChIKey of 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole?
The InChIKey is YTBYAIYZVHNUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S8/c1-2-4-8-9(5-3-1)19-12(18-8)13-22-14-15(23-13)21-11(20-14)10-16-6-7-17-10/h6-7H,1-5H2.
What are the key properties of 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole?
2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole has a molecular weight of 448.80 g/mol, XLogP of 8.93, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]dithiole is sourced from PubChem (CID 177420319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).