2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole

C34H28S16 — CID 15447724

IUPAC2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole
SMILESCCSC1=C(SCC)SC(=C2SC(=C3Sc4ccccc4S3)/C(=C3\SC(=C4SC(SCC)=C(SCC)S4)SC3=C3Sc4ccccc4S3)S2)S1
InChIInChI=1S/C34H28S16/c1-5-35-27-28(36-6-2)48-33(47-27)31-43-21(23(45-31)25-39-17-13-9-10-14-18(17)40-25)22-24(26-41-19-15-11-12-16-20(19)42-26)46-32(44-22)34-49-29(37-7-3)30(50-34)38-8-4/h9-16H,5-8H2,1-4H3/b22-21+
InChIKeyDAUYUBNOKNNLRR-QURGRASLSA-N
MW949.67 g/mol
LogP17.77
Rot. Bonds8

About 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole

2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole (PubChem CID 15447724) has the molecular formula C34H28S16 and a molecular weight of 949.67 g/mol. Its IUPAC name is 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole
PubChem CID15447724
Molecular FormulaC34H28S16
Molecular Weight949.67 g/mol
Exact Mass947.77
IUPAC Name2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole
SMILESCCSC1=C(SCC)SC(=C2SC(=C3Sc4ccccc4S3)/C(=C3\SC(=C4SC(SCC)=C(SCC)S4)SC3=C3Sc4ccccc4S3)S2)S1
InChIInChI=1S/C34H28S16/c1-5-35-27-28(36-6-2)48-33(47-27)31-43-21(23(45-31)25-39-17-13-9-10-14-18(17)40-25)22-24(26-41-19-15-11-12-16-20(19)42-26)46-32(44-22)34-49-29(37-7-3)30(50-34)38-8-4/h9-16H,5-8H2,1-4H3/b22-21+
InChIKeyDAUYUBNOKNNLRR-QURGRASLSA-N
XLogP17.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.67
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole?
The IUPAC name of 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole (CID 15447724) is 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole is CCSC1=C(SCC)SC(=C2SC(=C3Sc4ccccc4S3)/C(=C3\SC(=C4SC(SCC)=C(SCC)S4)SC3=C3Sc4ccccc4S3)S2)S1.
What is the InChIKey of 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole?
The InChIKey is DAUYUBNOKNNLRR-QURGRASLSA-N. The full InChI is InChI=1S/C34H28S16/c1-5-35-27-28(36-6-2)48-33(47-27)31-43-21(23(45-31)25-39-17-13-9-10-14-18(17)40-25)22-24(26-41-19-15-11-12-16-20(19)42-26)46-32(44-22)34-49-29(37-7-3)30(50-34)38-8-4/h9-16H,5-8H2,1-4H3/b22-21+.
What are the key properties of 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole?
2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole has a molecular weight of 949.67 g/mol, XLogP of 17.77, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[5-(1,3-benzodithiol-2-ylidene)-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-ylidene]-1,3-benzodithiole is sourced from PubChem (CID 15447724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).