5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione

C36H50Cl2S8 — CID 10629217

IUPAC5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione
SMILESCCCCCCCCCCCCSc1c(Cl)c2sc(=S)sc2c2c(SCCCCCCCCCCCC)c(Cl)c3sc(=S)sc3c12
InChIInChI=1S/C36H50Cl2S8/c1-3-5-7-9-11-13-15-17-19-21-23-41-29-25-26(32-33(27(29)37)45-36(40)44-32)30(28(38)34-31(25)43-35(39)46-34)42-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyUVBLVLHSVYSPNC-UHFFFAOYSA-N
MW810.24 g/mol
LogP18.18
Rot. Bonds24

About 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione

5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione (PubChem CID 10629217) has the molecular formula C36H50Cl2S8 and a molecular weight of 810.24 g/mol. Its IUPAC name is 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione.

Molecular Properties

Compound Name5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione
PubChem CID10629217
Molecular FormulaC36H50Cl2S8
Molecular Weight810.24 g/mol
Exact Mass808.11
IUPAC Name5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione
SMILESCCCCCCCCCCCCSc1c(Cl)c2sc(=S)sc2c2c(SCCCCCCCCCCCC)c(Cl)c3sc(=S)sc3c12
InChIInChI=1S/C36H50Cl2S8/c1-3-5-7-9-11-13-15-17-19-21-23-41-29-25-26(32-33(27(29)37)45-36(40)44-32)30(28(38)34-31(25)43-35(39)46-34)42-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyUVBLVLHSVYSPNC-UHFFFAOYSA-N
XLogP18.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.24
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile
CID 142717282
4,5,6-tris(octylsulfanyl)triazine
CID 174797616
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
1,2,3-tris(octylsulfanyl)-5-propylbenzene
CID 90985157
(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol
CID 4689343
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
CID 10777103
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792

Frequently Asked Questions

What is the IUPAC name of 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione?
The IUPAC name of 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione (CID 10629217) is 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione.
What is the SMILES notation for 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione?
The canonical SMILES for 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione is CCCCCCCCCCCCSc1c(Cl)c2sc(=S)sc2c2c(SCCCCCCCCCCCC)c(Cl)c3sc(=S)sc3c12.
What is the InChIKey of 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione?
The InChIKey is UVBLVLHSVYSPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50Cl2S8/c1-3-5-7-9-11-13-15-17-19-21-23-41-29-25-26(32-33(27(29)37)45-36(40)44-32)30(28(38)34-31(25)43-35(39)46-34)42-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione?
5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione has a molecular weight of 810.24 g/mol, XLogP of 18.18, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione is sourced from PubChem (CID 10629217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).