6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole

C16H16N2S7 — CID 122214973

IUPAC6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole
SMILESCCCSC1=C(SCCC)SC(=C2Sc3cc4nsnc4cc3S2)S1
InChIInChI=1S/C16H16N2S7/c1-3-5-19-13-14(20-6-4-2)24-16(23-13)15-21-11-7-9-10(18-25-17-9)8-12(11)22-15/h7-8H,3-6H2,1-2H3
InChIKeyPAQHRCNANHBZRK-UHFFFAOYSA-N
MW460.79 g/mol
LogP7.91
Rot. Bonds6

About 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole

6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole (PubChem CID 122214973) has the molecular formula C16H16N2S7 and a molecular weight of 460.79 g/mol. Its IUPAC name is 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole
PubChem CID122214973
Molecular FormulaC16H16N2S7
Molecular Weight460.79 g/mol
Exact Mass459.94
IUPAC Name6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole
SMILESCCCSC1=C(SCCC)SC(=C2Sc3cc4nsnc4cc3S2)S1
InChIInChI=1S/C16H16N2S7/c1-3-5-19-13-14(20-6-4-2)24-16(23-13)15-21-11-7-9-10(18-25-17-9)8-12(11)22-15/h7-8H,3-6H2,1-2H3
InChIKeyPAQHRCNANHBZRK-UHFFFAOYSA-N
XLogP7.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole?
The IUPAC name of 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole (CID 122214973) is 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole.
What is the SMILES notation for 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole?
The canonical SMILES for 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole is CCCSC1=C(SCCC)SC(=C2Sc3cc4nsnc4cc3S2)S1.
What is the InChIKey of 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole?
The InChIKey is PAQHRCNANHBZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S7/c1-3-5-19-13-14(20-6-4-2)24-16(23-13)15-21-11-7-9-10(18-25-17-9)8-12(11)22-15/h7-8H,3-6H2,1-2H3.
What are the key properties of 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole?
6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole has a molecular weight of 460.79 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][2,1,3]benzothiadiazole is sourced from PubChem (CID 122214973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).